3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase编号: 449559
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(C(N(C)C)C)ccc1)N1CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)N(C)C
• InChI: InChI=1S/C21H26N2O4S/c1-15(22(2)3)16-7-6-8-17(11-16)18-12-19(21(24)25)14-20(13-18)28(26,27)23-9-4-5-10-23/h6-8,11-15H,4-5,9-10H2,1-3H3,(H,24,25)
• InChIKey: KJUOHHJZOLURHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC传统名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• 别名: 3'-[1-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6620145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3595442
• LogD (pH = 7.4): 0.36102563
• Log P: 0.3631438
• 摩尔折射率: 110.9042 cm^3
• 极化性: 44.391247 Å^3
• 极化表面积: 77.92 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: 3.92
• LOG S: -5.48
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5