5-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 535927
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H24N4O3/c1-3-7-23-16-6-8-22(11-13(16)4-5-17(23)24)19(26)15-9-14(10-20)18(25)21-12(15)2/h9,13,16H,3-8,11H2,1-2H3,(H,21,25)/t13-,16+/m0/s1
• InChIKey: YARFXBGYMKIHAX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-{[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Log P: -0.48914772
• 摩尔折射率: 98.1678 cm^3
• 极化性: 36.56959 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.8752184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5050013
• LogD (pH = 7.4): -0.9869918

Provided by Chembridge

• Log P: -0.04
• LOG S: -3.34
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1