1-{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: 584348
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=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)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-7-21-13-5-8-19(10-12(13)3-4-15(21)23)16(24)11-20-9-6-14(22)18-17(20)25/h6,9,12-13H,2-5,7-8,10-11H2,1H3,(H,18,22,25)/t12-,13+/m0/s1
• InChIKey: BUJBUOCZKHVPTI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1086512
• LogD (pH = 7.4): -1.110554
• Log P: -1.1086265
• 摩尔折射率: 90.2012 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4