1-{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: 693389
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=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)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)5-10-23-15-6-8-21(11-14(15)3-4-17(23)25)18(26)12-22-9-7-16(24)20-19(22)27/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: HYZGWDPRJQVOBN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37706345
• LogD (pH = 7.4): -0.37896618
• Log P: -0.3770387
• 摩尔折射率: 99.3508 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: 0.66
• LOG S: -2.51
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5