3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 622953
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C[C@H](CC1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-7-6-12-27-20(16-26-14-11-19(28)15-26)21(24-22(17)27)23(29)25(2)13-10-18-8-4-3-5-9-18/h3-9,12,19,28H,10-11,13-16H2,1-2H3/t19-/m0/s1
• InChIKey: MNEVNLMDTYTCRQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13997306
• LogD (pH = 7.4): 1.7594529
• Log P: 2.0894456
• 摩尔折射率: 116.1241 cm^3
• 极化性: 43.630905 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.1
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6