5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 851706
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O5/c21-7-6-19-4-1-2-16(14(19)24)3-5-20(10-16)12(22)8-11-9-17-15(25)18-13(11)23/h9,21H,1-8,10H2,(H2,17,18,23,25)
• InChIKey: XZPITVGDECZDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.433226
• LogD (pH = 7.4): -2.4354782
• Log P: -2.433197
• 摩尔折射率: 87.1136 cm^3
• 极化性: 33.401035 Å^3
• 极化表面积: 119.05 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.05
• 极化表面积: 126.57 Å^2
• 可自由旋转的化学键: 4