(1R,5S,6S)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 507630
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H26N4/c1-13-3-2-4-19-17(13)12-21-7-5-20(6-8-21)11-16-14-9-18-10-15(14)16/h2-4,14-16,18H,5-12H2,1H3/t14-,15+,16+
• InChIKey: SWRXMTZBLGJPCE-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.782546
• LogD (pH = 7.4): -3.982788
• Log P: 0.6204244
• 摩尔折射率: 85.9263 cm^3
• 极化性: 33.861427 Å^3
• 极化表面积: 31.4 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: 0.54
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4