1-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 318370
• 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)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-7-19-8-3-5-17(15(19)24)6-10-21(12-17)14(23)11-20-9-4-13(22)18-16(20)25/h4,9H,2-3,5-8,10-12H2,1H3,(H,18,22,25)
• InChIKey: OASNIXSNLVFXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-oxo-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-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): -0.68200773
• LogD (pH = 7.4): -0.6839102
• Log P: -0.6819827
• 摩尔折射率: 90.4517 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: -0.25
• LOG S: -2.84
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4