1-(2-oxo-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 489872
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c22-14-7-11-20(17(25)18-14)12-16(24)21-9-2-1-4-13(21)6-10-19-8-3-5-15(19)23/h7,11,13H,1-6,8-10,12H2,(H,18,22,25)
• InChIKey: FVHOTOHCKUJCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-oxo-2-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0706117
• LogD (pH = 7.4): -1.0725148
• Log P: -1.0705874
• 摩尔折射率: 90.4294 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.42
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5