(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 638356
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H17N3O3/c1-11-5-4-7-15(19-11)16(21)20-9-12(13(10-20)17(22)23)14-6-2-3-8-18-14/h2-8,12-13H,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: PWJZVDAWJBYVJJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(6-methylpyridin-2-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6394842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91944045
• LogD (pH = 7.4): -2.4308872
• Log P: -0.11392427
• 摩尔折射率: 82.5541 cm^3
• 极化性: 31.750235 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: 0.01
• LOG S: -1.49
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3