(1R,5S,6S)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 730153
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H27N3O2/c1-19(2)12-21(18(23)17-15-10-20-11-16(15)17)8-9-22(19)13-4-6-14(24-3)7-5-13/h4-7,15-17,20H,8-12H2,1-3H3/t15-,16+,17+
• InChIKey: TVWSFUORIYHSOV-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0777652
• LogD (pH = 7.4): -1.8961831
• Log P: 1.1754444
• 摩尔折射率: 94.6987 cm^3
• 极化性: 36.63125 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.26
• LOG S: -2.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3