3-({1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 325334
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-16-6-1-2-7-17(16)21-19(25)22-9-8-14(12-22)10-13-4-3-5-15(11-13)18(23)24/h1-7,11,14H,8-10,12H2,(H,21,25)(H,23,24)
• InChIKey: QSUHNYJUMVPSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-[(1-{[(2-chlorophenyl)amino]carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4689403
• LogD (pH = 7.4): 0.80266637
• Log P: 3.9355333
• 摩尔折射率: 98.1607 cm^3
• 极化性: 36.798916 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.86
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4