(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 393013
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(nccc1)N)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1cccnc1N
• InChI: InChI=1S/C16H18N4O2/c17-15-12(2-1-5-19-15)8-20-9-13(14(10-20)16(21)22)11-3-6-18-7-4-11/h1-7,13-14H,8-10H2,(H2,17,19)(H,21,22)/t13-,14+/m0/s1
• InChIKey: KWYUWGZTVXGEHN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0151966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2910874
• LogD (pH = 7.4): -2.2093856
• Log P: -2.2054589
• 摩尔折射率: 83.4943 cm^3
• 极化性: 31.62432 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.12
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4