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

• ChemBase编号: 855248
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-6-21-13-5-7-20(10-11(13)3-4-14(21)22)15(23)8-12-9-18-17(25)19-16(12)24/h9,11,13H,2-8,10H2,1H3,(H2,18,19,24,25)/t11-,13+/m0/s1
• InChIKey: HQRSRCSXILNYEJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-oxo-2-[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]ethyl}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): -1.2904378
• LogD (pH = 7.4): -1.2926896
• Log P: -1.2904085
• 摩尔折射率: 89.8434 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4