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

• ChemBase编号: 699318
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H26N4O4/c1-12-9-21(18(26)20-17(12)25)11-15(23)19-13-8-16(24)22(10-13)14-6-4-2-3-5-7-14/h9,13-14H,2-8,10-11H2,1H3,(H,19,23)(H,20,25,26)
• InChIKey: WDTBHIOTVQWESB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14612558
• LogD (pH = 7.4): 0.1450656
• Log P: 0.1461392
• 摩尔折射率: 93.7426 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.28
• LOG S: -3.39
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 4