(1R,2S)-N1-tert-butyl-N2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclohexane-1,2-dicarboxamide

• ChemBase编号: 704367
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)22-18(25)14-9-5-4-8-13(14)17(24)21-16-12-20-15-10-6-7-11-23(15)16/h12-14H,4-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,14+/m0/s1
• InChIKey: ZDXSVOHKFCDKNQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-tert-butyl-N2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-tert-butyl-N2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-N'-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.712375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3273114
• LogD (pH = 7.4): 1.9765941
• Log P: 2.0070295
• 摩尔折射率: 97.9294 cm^3
• 极化性: 37.411354 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4