(3S,4S)-4-cyclopropyl-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 658417
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20N2O3/c1-9-5-12(6-10(2)17-9)15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h5-6,11,13-14H,3-4,7-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BVMSXDPZQROXBH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2,6-dimethylisonicotinoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9676378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79079497
• LogD (pH = 7.4): -2.3909032
• Log P: -0.33833647
• 摩尔折射率: 77.4018 cm^3
• 极化性: 29.616093 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.77
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3