(1R,9aR)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 610541
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H26N4O/c1-12-10-13(19(2)18-12)11-17-16(21)14-6-5-9-20-8-4-3-7-15(14)20/h10,14-15H,3-9,11H2,1-2H3,(H,17,21)/t14-,15-/m1/s1
• InChIKey: ROOJTISPDNSMKE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.523797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3364081
• LogD (pH = 7.4): -0.8406999
• Log P: 0.9497587
• 摩尔折射率: 94.7321 cm^3
• 极化性: 32.1905 Å^3
• 极化表面积: 50.16 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: 0.98
• LOG S: -2.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3