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

• ChemBase编号: 464705
• 分子式: C17H24FN3
• 平均质量: 289.3909632
• 单一同位素质量: 289.195426
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H24FN3/c18-14-3-1-2-13(8-14)11-20-4-6-21(7-5-20)12-17-15-9-19-10-16(15)17/h1-3,8,15-17,19H,4-7,9-12H2/t15-,16+,17+
• InChIKey: OZVYSRAAWQCOGD-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(3-fluorobenzyl)-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): -5.054176
• LogD (pH = 7.4): -3.3427804
• Log P: 1.3859055
• 摩尔折射率: 83.7806 cm^3
• 极化性: 32.62518 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: 0.74
• LOG S: -0.94
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4