(1S,2R)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 402889
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@@H]1[C@H](C(=O)N2CCCC2)CCCC1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)N1CCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H28N4O2/c24-18(21-17-13-20-16-9-3-4-12-23(16)17)14-7-1-2-8-15(14)19(25)22-10-5-6-11-22/h13-15H,1-12H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: LIQIPAPWZFEXMA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1S,2R)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
• 别名: (1S*,2R*)-2-(pyrrolidin-1-ylcarbonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.720937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90282506
• LogD (pH = 7.4): 1.5521079
• Log P: 1.5825433
• 摩尔折射率: 96.5615 cm^3
• 极化性: 36.68948 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3