2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one

• ChemBase编号: 716227
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C18H26N2O3/c1-19(2)9-14-15-10-20(11-16(14)15)18(21)7-12-5-6-13(22-3)8-17(12)23-4/h5-6,8,14-16H,7,9-11H2,1-4H3/t14-,15-,16+
• InChIKey: UMGCFZOCKGVSKA-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
• 别名: ({(1R*,5S*,6r)-3-[(2,4-dimethoxyphenyl)acetyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.589581
• LogD (pH = 7.4): -1.3201258
• Log P: 0.8005504
• 摩尔折射率: 90.1157 cm^3
• 极化性: 35.05426 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6