N-(cyclohexylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 533001
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C
• InChI: InChI=1S/C23H35N3O4/c1-15(2)25-13-19(22(28)24-10-18-8-6-5-7-9-18)21(27)20(14-25)23(29)26-11-16(3)30-17(4)12-26/h13-18H,5-12H2,1-4H3,(H,24,28)/t16-,17+
• InChIKey: ZXUNBGDKBDGNDZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3907435
• LogD (pH = 7.4): 2.3907444
• Log P: 2.3907447
• 摩尔折射率: 116.2187 cm^3
• 极化性: 44.75899 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.6
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4