(1R,6S)-9-methyl-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 333933
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)C
• InChI: InChI=1S/C16H26N4O/c1-4-5-12-10-15(19(3)17-12)16(21)20-9-8-13-6-7-14(11-20)18(13)2/h10,13-14H,4-9,11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GEZXUFUARLZBGU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(2-methyl-5-propylpyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6455625
• LogD (pH = 7.4): 0.07941436
• Log P: 1.327985
• 摩尔折射率: 95.327 cm^3
• 极化性: 31.984898 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.42
• LOG S: -1.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3