4-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 492469
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(nccc1)N)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c19-17-16(2-1-8-20-17)12-21-9-7-14(11-21)10-13-3-5-15(6-4-13)18(22)23/h1-6,8,14H,7,9-12H2,(H2,19,20)(H,22,23)
• InChIKey: ZWTOCGXLECJPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9515383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.320746
• LogD (pH = 7.4): -0.2656543
• Log P: -0.26214424
• 摩尔折射率: 91.4225 cm^3
• 极化性: 34.252186 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5