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

• ChemBase编号: 864410
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n(nc(c1)C)C)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-12-7-16(19(2)18-12)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: KJJKOFPYEKPHFR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1,3-dimethyl-1H-pyrazol-5-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): -2.2256136
• LogD (pH = 7.4): -0.60847217
• Log P: 0.9482526
• 摩尔折射率: 98.1157 cm^3
• 极化性: 33.09958 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: 0.25
• LOG S: -2.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3