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

• ChemBase编号: 530588
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C17H17N3O3/c21-16(8-12-2-1-5-19-9-12)20-10-14(15(11-20)17(22)23)13-3-6-18-7-4-13/h1-7,9,14-15H,8,10-11H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ICYRXWPQTHPQEX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.69021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3897933
• LogD (pH = 7.4): -2.9199262
• Log P: -1.2225658
• 摩尔折射率: 82.8609 cm^3
• 极化性: 32.02619 Å^3
• 极化表面积: 83.39 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: -0.05
• LOG S: -1.44
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4