(1R,5S,6S)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 823736
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1ccc(c3cc(OC)ccc3)cc1)C2
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C22H27N3O2/c1-24(2)12-19-20-13-25(14-21(19)20)22(26)23-17-9-7-15(8-10-17)16-5-4-6-18(11-16)27-3/h4-11,19-21H,12-14H2,1-3H3,(H,23,26)/t19-,20-,21+
• InChIKey: SHHWGUPZMUFHQR-MZADTFQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6S)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-6-[(dimethylamino)methyl]-N-(3'-methoxybiphenyl-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• Log P: 2.678806
• 摩尔折射率: 109.1986 cm^3
• 极化性: 42.79167 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.368065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71132475
• LogD (pH = 7.4): 0.5581313

Provided by Chembridge

• Log P: 2.63
• LOG S: -4.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1