N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

• ChemBase编号: 713458
• 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)CN(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N(Cc1ccccn1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-2-7-15(8-3-1)21(12-14-6-4-5-9-20-14)13-18-16-10-19-11-17(16)18/h4-6,9,15-19H,1-3,7-8,10-13H2/t16-,17+,18+
• InChIKey: PJLHPQYVZNNCDI-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• IUPAC传统名: N-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5030193
• LogD (pH = 7.4): -2.952114
• Log P: 2.059154
• 摩尔折射率: 85.8492 cm^3
• 极化性: 34.263477 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.95
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5