(2R)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 540508
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@@H](C(=O)N)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-7-5-12-25-16(13-24-11-6-8-15(24)18(21)26)17(22-19(14)25)20(27)23-9-3-2-4-10-23/h5,7,12,15H,2-4,6,8-11,13H2,1H3,(H2,21,26)/t15-/m1/s1
• InChIKey: VUBMFZOURKYNFY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.674522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019031294
• LogD (pH = 7.4): 0.9132996
• Log P: 0.957372
• 摩尔折射率: 105.2327 cm^3
• 极化性: 39.435425 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.89
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4