N-tert-butyl-1-cyclohexyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 448623
• 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)C1CCCCC1)C(=O)NC(C)(C)C)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)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C23H35N3O4/c1-15-11-26(12-16(2)30-15)22(29)19-14-25(17-9-7-6-8-10-17)13-18(20(19)27)21(28)24-23(3,4)5/h13-17H,6-12H2,1-5H3,(H,24,28)/t15-,16+
• InChIKey: PNFIBKHMYLVORY-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3563075
• LogD (pH = 7.4): 2.3563085
• Log P: 2.3563085
• 摩尔折射率: 116.1261 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.77
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4