N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 630011
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H26N4O4/c1-11-14(17(25)21-18(26)19-11)9-15(23)20-12-8-16(24)22(10-12)13-6-4-2-3-5-7-13/h12-13H,2-10H2,1H3,(H,20,23)(H2,19,21,25,26)
• InChIKey: VRDDAIQGEZOQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.22913633
• LogD (pH = 7.4): -0.23036271
• Log P: -0.22912057
• 摩尔折射率: 94.8468 cm^3
• 极化性: 36.378063 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: 1.03
• LOG S: -2.72
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4