{[(1R,5S,6S)-3-[(6-methoxynaphthalen-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 745162
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C20H26N2O/c1-21(2)11-18-19-12-22(13-20(18)19)10-14-4-5-16-9-17(23-3)7-6-15(16)8-14/h4-9,18-20H,10-13H2,1-3H3/t18-,19-,20+
• InChIKey: FXCXKIRDIQOEAU-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(6-methoxynaphthalen-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[(6-methoxynaphthalen-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: ({(1R*,5S*,6r)-3-[(6-methoxy-2-naphthyl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1684237
• LogD (pH = 7.4): -1.7276535
• Log P: 2.6109374
• 摩尔折射率: 95.7222 cm^3
• 极化性: 38.61207 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.85
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5