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

• ChemBase编号: 673415
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O3/c20-13-5-9-19(15(22)16-13)11-14(21)18-8-3-4-12(10-18)17-6-1-2-7-17/h5,9,12H,1-4,6-8,10-11H2,(H,16,20,22)
• InChIKey: ZVWSAJVVBBCHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8863611
• LogD (pH = 7.4): -2.3629005
• Log P: -1.068584
• 摩尔折射率: 81.3375 cm^3
• 极化性: 31.139132 Å^3
• 极化表面积: 72.96 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: -0.47
• LOG S: -2.34
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3