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

• ChemBase编号: 850685
• 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)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cccnc1N
• InChI: InChI=1S/C16H18N4O2/c17-15-12(4-2-6-19-15)8-20-9-13(14(10-20)16(21)22)11-3-1-5-18-7-11/h1-7,13-14H,8-10H2,(H2,17,19)(H,21,22)/t13-,14+/m0/s1
• InChIKey: FPUNFLBJWVIACJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9258945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2618468
• LogD (pH = 7.4): -2.2108047
• Log P: -2.205926
• 摩尔折射率: 83.4943 cm^3
• 极化性: 31.624504 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