N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 647179
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c21-13-7-10(9-20(13)11-5-3-1-2-4-6-11)18-14(22)12-8-17-16(24)19-15(12)23/h8,10-11H,1-7,9H2,(H,18,22)(H2,17,19,23,24)
• InChIKey: RKXYTAZKFZGUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3639716
• LogD (pH = 7.4): -0.37510848
• Log P: -0.3638276
• 摩尔折射率: 84.4785 cm^3
• 极化性: 32.72327 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 3