{[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 408951
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)8-9-25-20-7-6-16(10-21(20)24-5)11-23-13-18-17(12-22(3)4)19(18)14-23/h6-8,10,17-19H,9,11-14H2,1-5H3/t17-,18-,19+
• InChIKey: BWFYQKYYGZFZMR-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-((1R*,5S*,6r)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5256078
• LogD (pH = 7.4): -0.74217665
• Log P: 2.8250353
• 摩尔折射率: 104.8534 cm^3
• 极化性: 40.67528 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.5
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8