(1R,5S,6S)-6-[(dimethylamino)methyl]-N-[3-(2-methylphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 590715
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1cc(c3c(C)cccc3)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Nc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H27N3O/c1-15-7-4-5-10-18(15)16-8-6-9-17(11-16)23-22(26)25-13-20-19(12-24(2)3)21(20)14-25/h4-11,19-21H,12-14H2,1-3H3,(H,23,26)/t19-,20-,21+
• InChIKey: RWKGTNXOZIVPIJ-MZADTFQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[(dimethylamino)methyl]-N-[3-(2-methylphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6S)-6-[(dimethylamino)methyl]-N-[3-(2-methylphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-6-[(dimethylamino)methyl]-N-(2'-methylbiphenyl-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 极化性: 42.070778 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.2762575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.040232055
• LogD (pH = 7.4): 1.2292241
• Log P: 3.3498988
• 摩尔折射率: 107.7766 cm^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.33