4-{[1-(3-methanesulfonylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 728915
• 分子式: C20H21NO5S
• 平均质量: 387.44944
• 单一同位素质量: 387.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5S/c1-27(25,26)18-4-2-3-17(12-18)19(22)21-10-9-15(13-21)11-14-5-7-16(8-6-14)20(23)24/h2-8,12,15H,9-11,13H2,1H3,(H,23,24)
• InChIKey: ORQRFKDPDKPKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6739302
• LogD (pH = 7.4): -1.0005226
• Log P: 2.1182725
• 摩尔折射率: 102.8982 cm^3
• 极化性: 39.569893 Å^3
• 极化表面积: 91.75 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.1
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5