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

• ChemBase编号: 352294
• 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(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H26N4/c1-13-9-14(3-4-19-13)21-6-2-5-20(7-8-21)12-17-15-10-18-11-16(15)17/h3-4,9,15-18H,2,5-8,10-12H2,1H3/t15-,16+,17+
• InChIKey: XQNQNGLJVYWDDM-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(2-methyl-4-pyridinyl)-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): -7.454448
• LogD (pH = 7.4): -5.523575
• Log P: 0.3835081
• 摩尔折射率: 86.7501 cm^3
• 极化性: 33.46432 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.43
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3