(3S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 334812
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C[C@H](CC1)O)C(=O)N1CCOCC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-13-3-2-5-22-15(12-20-6-4-14(23)11-20)16(19-17(13)22)18(24)21-7-9-25-10-8-21/h2-3,5,14,23H,4,6-12H2,1H3/t14-/m0/s1
• InChIKey: RMNXPBSYONWZIK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0908637
• LogD (pH = 7.4): -0.47174114
• Log P: -0.14218915
• 摩尔折射率: 95.831 cm^3
• 极化性: 35.872826 Å^3
• 极化表面积: 70.31 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: -1.53
• LOG S: -1.72
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3