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

• ChemBase编号: 591420
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H26N4/c1-3-14(9-18-4-1)12-20-5-2-6-21(8-7-20)13-17-15-10-19-11-16(15)17/h1,3-4,9,15-17,19H,2,5-8,10-13H2/t15-,16+,17+
• InChIKey: OIPCSVVSOJHXHS-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]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): -6.652182
• LogD (pH = 7.4): -5.207015
• Log P: 0.08549083
• 摩尔折射率: 86.2727 cm^3
• 极化性: 33.93907 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: -0.06
• LOG S: 0.54
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4