(4aS,8aR)-6-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 840248
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c[nH]c(=O)cc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H24N4O3/c26-19-6-4-15(13-23-19)21(28)24-11-9-18-16(14-24)5-7-20(27)25(18)12-8-17-3-1-2-10-22-17/h1-4,6,10,13,16,18H,5,7-9,11-12,14H2,(H,23,26)/t16-,18+/m0/s1
• InChIKey: NPRHXTLKYQUDDB-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6011013
• LogD (pH = 7.4): -0.55795854
• Log P: -0.5571241
• 摩尔折射率: 104.6554 cm^3
• 极化性: 39.871113 Å^3
• 极化表面积: 82.61 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: -0.68
• LOG S: -1.4
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4