(1S,2R)-N2-tert-butyl-N1-[2-(diethylamino)ethyl]-N1-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 483051
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)C)CC
• InChI: InChI=1S/C19H37N3O2/c1-7-22(8-2)14-13-21(6)18(24)16-12-10-9-11-15(16)17(23)20-19(3,4)5/h15-16H,7-14H2,1-6H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: SLQVJCGBHFOLCW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-tert-butyl-N1-[2-(diethylamino)ethyl]-N1-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-tert-butyl-N1-[2-(diethylamino)ethyl]-N1-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-(tert-butyl)-N-[2-(diethylamino)ethyl]-N-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.741418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2514096
• LogD (pH = 7.4): 0.33561918
• Log P: 1.956264
• 摩尔折射率: 99.7422 cm^3
• 极化性: 38.93708 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8