(1R,5S,6S)-6-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 546247
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H26N2O/c1-13-3-2-4-15(9-13)21-14-5-7-20(8-6-14)12-18-16-10-19-11-17(16)18/h2-4,9,14,16-19H,5-8,10-12H2,1H3/t16-,17+,18+
• InChIKey: VRAVVUUFBKCXMJ-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.62
• 极化表面积: 24.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.80044
• LogD (pH = 7.4): -3.4387412
• Log P: 1.8372434
• 摩尔折射率: 85.9269 cm^3
• 极化性: 33.913597 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4