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

• ChemBase编号: 367515
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O5/c1-12-13(15(24)20-17(26)19-12)10-14(23)22-7-5-18(11-22)4-3-6-21(16(18)25)8-9-27-2/h3-11H2,1-2H3,(H2,19,20,24,26)
• InChIKey: RQNOZKBSEHFTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5880139
• LogD (pH = 7.4): -1.5892407
• Log P: -1.5879978
• 摩尔折射率: 97.6839 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: 0.04
• LOG S: -3.3
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5