5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 658606
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-16(23)24)17(25)9-14-10-20-19(27)21-18(14)26/h10,12-13,15H,3-9,11H2,1-2H3,(H2,20,21,26,27)/t13-,15+/m0/s1
• InChIKey: RVMMEEXLUPCULY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(4aS*,8aR*)-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55885005
• LogD (pH = 7.4): -0.5611018
• Log P: -0.55882066
• 摩尔折射率: 98.993 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: 1.41
• LOG S: -3.15
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5