(3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 711004
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H17N3O3/c1-11-2-3-13(8-19-11)16(21)20-9-14(15(10-20)17(22)23)12-4-6-18-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: AVSGIYKCRNZRFN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methylpyridin-3-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4609222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3773512
• LogD (pH = 7.4): -2.8950026
• Log P: -1.1283058
• 摩尔折射率: 83.401 cm^3
• 极化性: 31.744452 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.25
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3