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

• ChemBase编号: 777573
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C19H26N2O2/c1-20(2)9-16-17-10-21(11-18(16)17)8-13-6-14-7-15(22-3)4-5-19(14)23-12-13/h4-7,16-18H,8-12H2,1-3H3/t16-,17-,18+
• InChIKey: TVVPSCYNIWNYKJ-NNZMDNLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.772269
• LogD (pH = 7.4): -1.9833174
• Log P: 1.5548722
• 摩尔折射率: 93.8492 cm^3
• 极化性: 36.327477 Å^3

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.76