2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 496696
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3S/c18-14-4-2-1-3-13(14)11-24-12-17(22)20-9-15(16(21)10-20)19-5-7-23-8-6-19/h1-4,15-16,21H,5-12H2/t15-,16-/m0/s1
• InChIKey: HMDUVPKEFVXJDZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-{[(2-chlorobenzyl)thio]acetyl}-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86108357
• LogD (pH = 7.4): 1.3035125
• Log P: 1.3134295
• 摩尔折射率: 96.9634 cm^3
• 极化性: 38.13768 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5