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

• ChemBase编号: 656047
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N3O2/c19-11-16-5-2-7-20-17(16)21-8-6-14(12-21)9-13-3-1-4-15(10-13)18(22)23/h1-5,7,10,14H,6,8-9,12H2,(H,22,23)
• InChIKey: RWRXNQOJUYRVCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0941706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8772124
• LogD (pH = 7.4): 0.20309095
• Log P: 3.0660088
• 摩尔折射率: 88.3296 cm^3
• 极化性: 32.724277 Å^3
• 极化表面积: 77.22 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4