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

• ChemBase编号: 531796
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H22N4O2/c1-21(18(23)17-15-8-19-9-16(15)17)10-12-7-20-22(11-12)13-4-3-5-14(6-13)24-2/h3-7,11,15-17,19H,8-10H2,1-2H3/t15-,16+,17+
• InChIKey: WWCODPJLPWTKIV-FVQHAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6890855
• LogD (pH = 7.4): -2.5211067
• Log P: 0.55034447
• 摩尔折射率: 92.0674 cm^3
• 极化性: 35.92843 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5