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

• ChemBase编号: 711764
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)C
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-3-4-8-23-15-7-9-22(12-13(15)5-6-16(23)24)17(25)10-14-11-20-19(27)21(2)18(14)26/h11,13,15H,3-10,12H2,1-2H3,(H,20,27)/t13-,15+/m0/s1
• InChIKey: BEANDMOYXOARMY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.622168
• LogD (pH = 7.4): -0.622462
• Log P: -0.6221637
• 摩尔折射率: 99.3411 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5