(3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 338520
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-7-8-18-21-17(12-22(18)9-13)19(24)23-10-15(16(11-23)20(25)26)14-5-3-2-4-6-14/h2-9,12,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: SWZHINIXQXRRRN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4658415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7268188
• LogD (pH = 7.4): -0.91129035
• Log P: 1.6585345
• 摩尔折射率: 97.6709 cm^3
• 极化性: 36.487072 Å^3
• 极化表面积: 74.91 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: 1.93
• LOG S: -3.4
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3