(3S,4R)-1-(pyridin-2-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 720730
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncccc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)15-11-19(9-13-3-1-2-6-18-13)10-14(15)12-4-7-17-8-5-12/h1-8,14-15H,9-11H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XAONBYYCUPDSFZ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.994803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9114146
• LogD (pH = 7.4): -1.9158541
• Log P: -1.8887061
• 摩尔折射率: 77.9582 cm^3
• 极化性: 30.47834 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.08
• LOG S: -2.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4