(1R,5S,6S)-N-tert-butyl-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 640975
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(n[nH]c1)c1ccc(cc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c[nH]nc1c1ccc(cc1)C)NC(C)(C)C
• InChI: InChI=1S/C21H28N4O/c1-13-5-7-14(8-6-13)19-15(9-22-24-19)10-25-11-16-17(12-25)18(16)20(26)23-21(2,3)4/h5-9,16-18H,10-12H2,1-4H3,(H,22,24)(H,23,26)/t16-,17+,18+
• InChIKey: PBBDOLZRSVNESJ-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-tert-butyl-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-tert-butyl-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(tert-butyl)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44906977
• LogD (pH = 7.4): 1.196817
• Log P: 2.68621
• 摩尔折射率: 104.9389 cm^3
• 极化性: 41.403862 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5