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

• ChemBase编号: 567121
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-12-4-5-17-21-16(11-22(17)8-12)18(24)23-9-14(15(10-23)19(25)26)13-3-2-6-20-7-13/h2-8,11,14-15H,9-10H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: OXEFDNYCNUYHDH-LSDHHAIUSA-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-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2635481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58511466
• LogD (pH = 7.4): -2.1358333
• Log P: -0.28057247
• 摩尔折射率: 95.514 cm^3
• 极化性: 35.611217 Å^3
• 极化表面积: 87.8 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: 0.44
• LOG S: -0.83
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3