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

• ChemBase编号: 623775
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C20H23N3O/c1-22(2)11-17-18-12-23(13-19(17)18)10-15-7-8-20(24-15)16-6-4-3-5-14(16)9-21/h3-8,17-19H,10-13H2,1-2H3/t17-,18-,19+
• InChIKey: DLNZJIJRDMVBDZ-LDLYASANSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.35881
• LogD (pH = 7.4): -1.7079004
• Log P: 2.2627013
• 摩尔折射率: 95.935 cm^3
• 极化性: 38.191624 Å^3
• 极化表面积: 43.41 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.49
• 极化表面积: 43.41 Å^2
• 可自由旋转的化学键: 5