1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 380233
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-26(24,25)18-6-4-15(5-7-18)10-19(23)21-12-16(17(13-21)14-22)11-20-8-2-3-9-20/h4-7,16-17,22H,2-3,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: ZXVSVZJRSATZDH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: [(3R*,4R*)-1-{[4-(methylsulfonyl)phenyl]acetyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.817082
• LogD (pH = 7.4): -2.4856925
• Log P: -0.44824448
• 摩尔折射率: 102.3966 cm^3
• 极化性: 40.317013 Å^3
• 极化表面积: 77.92 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: -0.62
• LOG S: -2.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6