5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 491145
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O5/c1-20-11-13(16(24)19-18(20)26)17(25)21-8-6-14-12(10-21)4-5-15(23)22(14)7-3-9-27-2/h11-12,14H,3-10H2,1-2H3,(H,19,24,26)/t12-,14+/m0/s1
• InChIKey: VEYBQALJHJILRG-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.865857
• LogD (pH = 7.4): -1.8769563
• Log P: -1.8657128
• 摩尔折射率: 96.8272 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.76
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5