3-methyl-5-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 652416
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-20-17(25)14(12-19-18(20)26)11-16(24)22-9-5-13(6-10-22)4-8-21-7-2-3-15(21)23/h12-13H,2-11H2,1H3,(H,19,26)
• InChIKey: GBIRGVMYGCVESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1634128
• LogD (pH = 7.4): -1.1637071
• Log P: -1.1634089
• 摩尔折射率: 95.2187 cm^3
• 极化性: 36.378063 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: 0.17
• LOG S: -3.3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5