A1A6B
概要
| 表記: | (2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| 組成式: | C27 H35 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 449.585 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 14.52 | (2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(2-cyclopropylphenyl)-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 14.52 | OC(=O)C(c1ccccc1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C27H35N3O3/c31-27(32)25(24-9-2-1-8-23(24)19-10-11-19)30-16-14-22(18-30)33-17-4-3-7-21-13-12-20-6-5-15-28-26(20)29-21/h1-2,8-9,12-13,19,22,25H,3-7,10-11,14-18H2,(H,28,29)(H,31,32)/t22-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | NVMSPQJFCGQPIS-RDGATRHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C2CC2)[C@@H](C(=O)O)N3CC[C@H](C3)OCCCCc4ccc5c(n4)NCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C2CC2)C(C(=O)O)N3CCC(C3)OCCCCc4ccc5c(n4)NCCC5 |
