5-(2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 350560
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-3-21-10-18(7-5-14(21)23)6-4-8-22(11-18)15(24)9-13-12(2)19-17(26)20-16(13)25/h3-11H2,1-2H3,(H2,19,20,25,26)
• InChIKey: CQCDESCHULRNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0956889
• LogD (pH = 7.4): -1.0969154
• Log P: -1.0956726
• 摩尔折射率: 95.7842 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3