methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 794430
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](C(=O)OC)C[C@H](C1)O)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(nc2n1cccc2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H24N4O4/c1-27-19(26)14-10-13(24)11-22(14)12-15-17(18(25)21-7-4-5-8-21)20-16-6-2-3-9-23(15)16/h2-3,6,9,13-14,24H,4-5,7-8,10-12H2,1H3/t13-,14+/m1/s1
• InChIKey: LQUYRARTWXJEHS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-hydroxy-1-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.8138685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4281692
• LogD (pH = 7.4): -0.19933558
• Log P: -0.19547896
• 摩尔折射率: 99.8553 cm^3
• 极化性: 37.89178 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5