(1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 505830
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C18H27N3O/c1-4-21-12(3)17(11(2)19-21)18(22)20-9-15-13-5-6-14(8-7-13)16(15)10-20/h13-16H,4-10H2,1-3H3/t13-,14+,15-,16+
• InChIKey: UMBNLHDUXIMRHS-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.057849
• LogD (pH = 7.4): 2.0582988
• Log P: 2.0583045
• 摩尔折射率: 99.502 cm^3
• 极化性: 33.331676 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2