1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 429362
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CSc1cn(c2c1cccc2)CC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CSc1cn(c2c1cccc2)CC)N(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-4-21-11-18(16-7-5-6-8-17(16)21)25-13-19(24)22-10-14(20(2)3)9-15(22)12-23/h5-8,11,14-15,23H,4,9-10,12-13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BHWZVQXRFFUTAG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(1-ethylindol-3-yl)sulfanyl]ethanone
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.091466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4508322
• LogD (pH = 7.4): 0.30046588
• Log P: 1.4242793
• 摩尔折射率: 103.9447 cm^3
• 极化性: 41.391792 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6