1-{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: 556496
• 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)Cn1c(=O)[nH]c(=O)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-3-4-13(2)22-12-18(27-17(22)26)6-9-20(10-7-18)15(24)11-21-8-5-14(23)19-16(21)25/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,19,23,25)
• InChIKey: DUOARSLQJPKPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14753702
• LogD (pH = 7.4): -0.14944018
• Log P: -0.1475127
• 摩尔折射率: 96.1251 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5