(4aS,8aR)-1-(3-methylbutyl)-6-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 512658
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3n[nH]c(=O)cc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)9-12-24-17-10-11-23(13-15(17)3-7-20(24)27)19(26)8-5-16-4-6-18(25)22-21-16/h4,6,14-15,17H,3,5,7-13H2,1-2H3,(H,22,25)/t15-,17+/m0/s1
• InChIKey: FASYIRBAARZHFG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30455336
• LogD (pH = 7.4): 0.30425453
• Log P: 0.30455807
• 摩尔折射率: 103.7309 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.86
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6