4-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 843133
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3c(=O)[nH][nH]c(=O)c3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cc(=O)[nH][nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-17(23)25)18(26)10-14-9-16(24)20-21-19(14)27/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,24)(H,21,27)/t13-,15+/m0/s1
• InChIKey: ADTGALASPSTSEY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(4aS*,8aR*)-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.302722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9174969
• LogD (pH = 7.4): -0.9179713
• Log P: -0.9174903
• 摩尔折射率: 99.6751 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.04
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5