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

• ChemBase编号: 818283
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C19H24N2O/c1-20(2)11-16-17-12-21(13-18(16)17)10-14-5-3-6-15(9-14)19-7-4-8-22-19/h3-9,16-18H,10-13H2,1-2H3/t16-,17-,18+
• InChIKey: NHANUSYJQVSPBQ-NNZMDNLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.19902
• LogD (pH = 7.4): -1.6119399
• Log P: 2.486604
• 摩尔折射率: 90.3359 cm^3
• 极化性: 36.385864 Å^3
• 极化表面积: 19.62 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: 2.72
• LOG S: -2.68
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5