(1R,2S)-N1-butyl-N2-[(4,6-dimethylpyridin-3-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 705726
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)NCc1c(cc(nc1)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C20H31N3O2/c1-4-5-10-21-19(24)17-8-6-7-9-18(17)20(25)23-13-16-12-22-15(3)11-14(16)2/h11-12,17-18H,4-10,13H2,1-3H3,(H,21,24)(H,23,25)/t17-,18+/m1/s1
• InChIKey: FMWPINXXVKIYNA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-butyl-N2-[(4,6-dimethylpyridin-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-butyl-N2-[(4,6-dimethylpyridin-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-butyl-N'-[(4,6-dimethyl-3-pyridinyl)methyl]-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.360613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6273665
• LogD (pH = 7.4): 2.3879402
• Log P: 2.4218593
• 摩尔折射率: 99.4856 cm^3
• 极化性: 38.582058 Å^3
• 极化表面积: 71.09 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: 1.92
• LOG S: -2.06
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7