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

• ChemBase编号: 704612
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-14-3-2-4-15(9-14)12-20-5-7-21(8-6-20)13-18-16-10-19-11-17(16)18/h2-4,9,16-19H,5-8,10-13H2,1H3/t16-,17+,18+
• InChIKey: UNOYCYQOFPPTIG-PIIMJCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.745539
• LogD (pH = 7.4): -3.0982325
• Log P: 1.7566249
• 摩尔折射率: 88.6054 cm^3
• 极化性: 34.78778 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.26
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4