RI01722101 | Relugolix,1TMS,isomer#1 | JsmolCOC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | TMS | 695.2158 | Semi standard non polar | 5016.626 |
RI01722100 | Relugolix,2TBDMS,isomer#1 | JsmolCOC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | TBDMS | 851.3492 | Standard non polar | 4441.3267 |
RI01722099 | Relugolix,1TBDMS,isomer#2 | JsmolCONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C | TBDMS | 737.2627 | Standard non polar | 4429.825 |
RI01722098 | Relugolix,1TBDMS,isomer#1 | JsmolCOC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | TBDMS | 737.2627 | Standard non polar | 4589.758 |
RI01722097 | Relugolix,2TMS,isomer#1 | JsmolCOC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | TMS | 767.2553 | Standard non polar | 4253.586 |
RI01722096 | Relugolix,1TMS,isomer#2 | JsmolCONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C | TMS | 695.2158 | Standard non polar | 4329.7407 |
RI01722095 | Relugolix,1TMS,isomer#1 | JsmolCOC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | TMS | 695.2158 | Standard non polar | 4466.272 |
RI01722094 | Rimegepant,3TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C | TBDMS | 876.4785 | Standard polar | 5161.0547 |
RI01722093 | Rimegepant,2TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TBDMS | 762.392 | Standard polar | 5465.31 |
RI01722092 | Rimegepant,2TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C | TBDMS | 762.392 | Standard polar | 5529.936 |
RI01722091 | Rimegepant,1TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21 | TBDMS | 648.3056 | Standard polar | 6147.6914 |
RI01722090 | Rimegepant,1TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TBDMS | 648.3056 | Standard polar | 5884.036 |
RI01722089 | Rimegepant,3TMS,isomer#1 | JsmolC[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C | TMS | 750.3377 | Standard polar | 5162.137 |
RI01722088 | Rimegepant,2TMS,isomer#2 | JsmolC[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TMS | 678.2981 | Standard polar | 5467.937 |
RI01722087 | Rimegepant,2TMS,isomer#1 | JsmolC[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C | TMS | 678.2981 | Standard polar | 5569.8193 |
RI01722086 | Rimegepant,1TMS,isomer#2 | JsmolC[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21 | TMS | 606.2586 | Standard polar | 6231.765 |
RI01722085 | Rimegepant,1TMS,isomer#1 | JsmolC[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TMS | 606.2586 | Standard polar | 5884.801 |
RI01722084 | Rimegepant,3TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C | TBDMS | 876.4785 | Semi standard non polar | 4958.298 |
RI01722083 | Rimegepant,2TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TBDMS | 762.392 | Semi standard non polar | 4745.6304 |
RI01722082 | Rimegepant,2TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C | TBDMS | 762.392 | Semi standard non polar | 4847.5566 |
RI01722081 | Rimegepant,1TBDMS,isomer#2 | JsmolCC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21 | TBDMS | 648.3056 | Semi standard non polar | 4550.4673 |
RI01722080 | Rimegepant,1TBDMS,isomer#1 | JsmolCC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TBDMS | 648.3056 | Semi standard non polar | 4710.452 |
RI01722079 | Rimegepant,3TMS,isomer#1 | JsmolC[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C | TMS | 750.3377 | Semi standard non polar | 4413.21 |
RI01722078 | Rimegepant,2TMS,isomer#2 | JsmolC[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F | TMS | 678.2981 | Semi standard non polar | 4479.4824 |
RI01722077 | Rimegepant,2TMS,isomer#1 | JsmolC[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C | TMS | 678.2981 | Semi standard non polar | 4462.8535 |