(4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 429496
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)[nH]c(cc1=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-13(2)7-10-24-17-8-9-23(12-16(17)5-6-19(24)26)21(27)20-15(4)22-14(3)11-18(20)25/h11,13,16-17H,5-10,12H2,1-4H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: RDBZRWLEOHYPII-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.783289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0417316
• LogD (pH = 7.4): 1.041716
• Log P: 1.0417331
• 摩尔折射率: 107.7291 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4