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

• ChemBase编号: 485383
• 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(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-14-5-2-3-6-18(14)21-8-4-7-20(9-10-21)13-17-15-11-19-12-16(15)17/h2-3,5-6,15-17,19H,4,7-13H2,1H3/t15-,16+,17+
• InChIKey: SRAXSYTWOAFOMR-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]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): -4.638616
• LogD (pH = 7.4): -3.227008
• Log P: 1.9832318
• 摩尔折射率: 89.3567 cm^3
• 极化性: 34.39069 Å^3
• 极化表面积: 18.51 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.27
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3