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

• ChemBase编号: 459236
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-6-11-22-20(25)18-9-7-8-10-19(18)21(26)24(4)14-17-13-15(2)12-16(3)23-17/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: BHPAQFAVLRZPCV-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3698368
• LogD (pH = 7.4): 2.7199786
• Log P: 2.7270072
• 摩尔折射率: 103.8601 cm^3
• 极化性: 40.423965 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.21
• LOG S: -2.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7