(1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase编号: 356837
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H31N3O2/c1-5-23-13(3)16(12(2)21-23)11-22(8-9-25-4)20(24)19-17-14-6-7-15(10-14)18(17)19/h14-15,17-19H,5-11H2,1-4H3/t14-,15+,17+,18-,19-
• InChIKey: SJDOLXHFSICLNJ-BKPSIGNASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC传统名: (1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• 别名: (1R*,2S*,4R*,5S*)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6532099
• LogD (pH = 7.4): 1.6551259
• Log P: 1.6551504
• 摩尔折射率: 109.8988 cm^3
• 极化性: 37.918255 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.39
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7