4-[(1-phenylmethanesulfonylpyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 419088
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S(=O)(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H21NO4S/c21-19(22)18-8-6-15(7-9-18)12-17-10-11-20(13-17)25(23,24)14-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,21,22)
• InChIKey: MSWOEUFHGMDUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-phenylmethanesulfonylpyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-phenylmethanesulfonylpyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-{[1-(benzylsulfonyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3511485
• LogD (pH = 7.4): -0.32330447
• Log P: 2.7954907
• 摩尔折射率: 96.5615 cm^3
• 极化性: 37.880886 Å^3
• 极化表面积: 74.68 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: 3.75
• LOG S: -5.02
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5