(1R,2S)-N-butyl-2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 640064
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12c(=O)n(c(nc1CN(C(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)C2)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-5-10-21-18(25)14-8-6-7-9-15(14)20(27)24-11-16-17(12-24)22-13(2)23(3)19(16)26/h14-15H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: YUUJNNWMFHQTIE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.496234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.515627
• LogD (pH = 7.4): 0.51563126
• Log P: 0.5156313
• 摩尔折射率: 103.5123 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5