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

• ChemBase编号: 733417
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15(9-14-10-20-18(27)21-16(14)25)23-8-6-19(12-23)5-2-7-22(17(19)26)11-13-3-1-4-13/h10,13H,1-9,11-12H2,(H2,20,21,25,27)
• InChIKey: WGGCOLCZFUCZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[7-(cyclobutylmethyl)-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-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[7-(cyclobutylmethyl)-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: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51797926
• LogD (pH = 7.4): -0.52023023
• Log P: -0.5179491
• 摩尔折射率: 97.3643 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.7
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4