N2-(3,3-dimethylcyclohexyl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 817331
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: n1cc(NCCNC2CC(CCC2)(C)C)ccc1
• Canonical SMILES: CC1(C)CCCC(C1)NCCNc1cccnc1
• InChI: InChI=1S/C15H25N3/c1-15(2)7-3-5-13(11-15)17-9-10-18-14-6-4-8-16-12-14/h4,6,8,12-13,17-18H,3,5,7,9-11H2,1-2H3
• InChIKey: KYHMOYRKWBZLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3,3-dimethylcyclohexyl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(3,3-dimethylcyclohexyl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(3,3-dimethylcyclohexyl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2201265
• LogD (pH = 7.4): -0.2892627
• Log P: 2.250285
• 摩尔折射率: 76.8572 cm^3
• 极化性: 29.806503 Å^3
• 极化表面积: 36.95 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: 2
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.24
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 5