(1R,5R)-6-(cyclopropylmethyl)-3-(1,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671823
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnn(c1C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-12-16(7-18-19(12)2)17(22)21-10-14-5-6-15(11-21)20(9-14)8-13-3-4-13/h7,13-15H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WVYGQBMMNZLJSL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1,5-dimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0820243
• LogD (pH = 7.4): -0.46879628
• Log P: 1.0964426
• 摩尔折射率: 98.7964 cm^3
• 极化性: 33.09974 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: 0.87
• LOG S: -2.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3