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

• ChemBase编号: 626985
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C19H28N4O5/c1-28-10-2-7-23-13-19(4-3-15(23)24)5-8-22(9-6-19)16(25)11-14-12-20-18(27)21-17(14)26/h12H,2-11,13H2,1H3,(H2,20,21,26,27)
• InChIKey: ZFOJXECMYUEQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7975056
• LogD (pH = 7.4): -1.7997576
• Log P: -1.7974765
• 摩尔折射率: 101.2794 cm^3
• 极化性: 38.942604 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.2
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 6