5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 623971
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O)CC1CCC1
• InChI: InChI=1S/C19H26N4O4/c1-21-11-14(15(24)20-18(21)27)16(25)23-9-7-19(12-23)6-3-8-22(17(19)26)10-13-4-2-5-13/h11,13H,2-10,12H2,1H3,(H,20,24,27)
• InChIKey: TWSDURVLMBMQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22705226
• LogD (pH = 7.4): -0.23815112
• Log P: -0.22690734
• 摩尔折射率: 97.7118 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -0.56
• LOG S: -2.76
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3