1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 788886
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)CSc2cn(c3c2cccc3)CC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H26N2O3S/c1-2-21-11-19(15-5-3-4-6-16(15)21)26-12-20(25)22-9-13-7-17(23)18(24)8-14(13)10-22/h3-6,11,13-14,17-18,23-24H,2,7-10,12H2,1H3/t13-,14+,17+,18-
• InChIKey: YNANLUKKSOADMN-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[(1-ethylindol-3-yl)sulfanyl]ethanone
• 别名: (3aR*,5R*,6S*,7aS*)-2-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1873003
• LogD (pH = 7.4): 1.1873002
• Log P: 1.1873003
• 摩尔折射率: 104.3115 cm^3
• 极化性: 41.587482 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4