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

• ChemBase编号: 764898
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C17H24N4O5/c22-7-6-21-11-17(4-2-13(21)23)3-1-5-20(10-17)14(24)8-12-9-18-16(26)19-15(12)25/h9,22H,1-8,10-11H2,(H2,18,19,25,26)
• InChIKey: OIQJBHRVFKIGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3446844
• LogD (pH = 7.4): -2.3469365
• Log P: -2.3446553
• 摩尔折射率: 91.5088 cm^3
• 极化性: 35.223385 Å^3
• 极化表面积: 119.05 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.37
• 极化表面积: 126.57 Å^2
• 可自由旋转的化学键: 4