(1R,2S)-N1-tert-butyl-N2-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 324352
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)([C@H]1[C@@H](C(=O)NCc2c(ccc(c2)OC)OC)CCCC1)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)OC
• InChI: InChI=1S/C21H32N2O4/c1-21(2,3)23-20(25)17-9-7-6-8-16(17)19(24)22-13-14-12-15(26-4)10-11-18(14)27-5/h10-12,16-17H,6-9,13H2,1-5H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
• InChIKey: NDHWGKLNYOHKMD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-tert-butyl-N2-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-tert-butyl-N2-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-N'-(2,5-dimethoxybenzyl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.969015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4094577
• LogD (pH = 7.4): 2.4094582
• Log P: 2.4094582
• 摩尔折射率: 104.8682 cm^3
• 极化性: 40.994522 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7