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

• ChemBase编号: 363848
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(C2CN(CC(=O)NCc3ncccc3)CC2)cccc1)C(=O)O
• Canonical SMILES: O=C(CN1CCC(C1)c1ccccc1C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H21N3O3/c23-18(21-11-15-5-3-4-9-20-15)13-22-10-8-14(12-22)16-6-1-2-7-17(16)19(24)25/h1-7,9,14H,8,10-13H2,(H,21,23)(H,24,25)
• InChIKey: AWSRJGVKZRBGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-(1-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4691901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4398278
• LogD (pH = 7.4): -1.6307656
• Log P: -1.4367902
• 摩尔折射率: 94.0889 cm^3
• 极化性: 36.16964 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.44
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6