3-({1-[(6-chloropyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 779944
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: N1(Cc2nc(Cl)ccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Clc1cccc(n1)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H19ClN2O2/c19-17-6-2-5-16(20-17)12-21-8-7-14(11-21)9-13-3-1-4-15(10-13)18(22)23/h1-6,10,14H,7-9,11-12H2,(H,22,23)
• InChIKey: HBRIDYQMQCALFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(6-chloropyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(6-chloropyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(6-chloro-2-pyridinyl)methyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.897119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93013215
• LogD (pH = 7.4): 0.7661232
• Log P: 0.9300428
• 摩尔折射率: 91.7525 cm^3
• 极化性: 35.045696 Å^3
• 极化表面积: 53.43 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: 3.07
• LOG S: -4.23
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5