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

• ChemBase编号: 545583
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O5/c1-26-8-7-20-5-2-3-17(15(20)24)4-6-21(11-17)13(22)9-12-10-18-16(25)19-14(12)23/h10H,2-9,11H2,1H3,(H2,18,19,23,25)
• InChIKey: XZNFKXJJXBKQGN-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}-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}-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}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): -1.7900996
• LogD (pH = 7.4): -1.7923516
• Log P: -1.7900705
• 摩尔折射率: 91.8648 cm^3
• 极化性: 35.291595 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: -0.55
• LOG S: -2.7
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5