5-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 665092
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c(=O)[nH]c(=O)[nH]c1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-3-4-12(2)22-11-18(27-17(22)26)5-7-21(8-6-18)14(23)9-13-10-19-16(25)20-15(13)24/h10,12H,3-9,11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: GAPTWXXEXVRDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}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): -0.32932353
• LogD (pH = 7.4): -0.33157578
• Log P: -0.32929468
• 摩尔折射率: 95.7673 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 108.05 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: 2
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5