1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 417558
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ccccc1)C)C(=O)CSc1n(cnn1)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)CSc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-20(8-13-6-4-3-5-7-13)14-9-22(10-15(14)23)16(24)11-25-17-19-18-12-21(17)2/h3-7,12,14-15,23H,8-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: VUYXQHBGSADZKL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3S*,4S*)-4-[benzyl(methyl)amino]-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1656685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.318878
• LogD (pH = 7.4): -0.54689217
• Log P: 0.2385511
• 摩尔折射率: 100.5011 cm^3
• 极化性: 38.063705 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6