N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 833011
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C17H24N4O4/c22-14(7-11-9-18-17(25)20-16(11)24)19-12-8-15(23)21(10-12)13-5-3-1-2-4-6-13/h9,12-13H,1-8,10H2,(H,19,22)(H2,18,20,24,25)
• InChIKey: RWXKNNVEFNYCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.673666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43122214
• LogD (pH = 7.4): -0.43347347
• Log P: -0.43119326
• 摩尔折射率: 89.0277 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4