N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 629741
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N[C@H]1[C@H](N(CC)CC)CCCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1NC(=O)CC(=O)Nc1ccccc1C)CC
• InChI: InChI=1S/C20H31N3O2/c1-4-23(5-2)18-13-9-8-12-17(18)22-20(25)14-19(24)21-16-11-7-6-10-15(16)3/h6-7,10-11,17-18H,4-5,8-9,12-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m1/s1
• InChIKey: HWVCMVTTWOSZDI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[(1R*,2R*)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.17617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24854657
• LogD (pH = 7.4): 0.8669385
• Log P: 3.1800687
• 摩尔折射率: 102.6249 cm^3
• 极化性: 39.236595 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7