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

• ChemBase编号: 683176
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c1-18-7-2-5-16(14(18)23)6-10-20(11-16)13(22)4-9-19-8-3-12(21)17-15(19)24/h3,8H,2,4-7,9-11H2,1H3,(H,17,21,24)
• InChIKey: KNGGLILUCYEZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3243241
• LogD (pH = 7.4): -1.3261616
• Log P: -1.3243003
• 摩尔折射率: 85.8785 cm^3
• 极化性: 32.72327 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: -1.31
• LOG S: -1.83
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3