N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 772670
• 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)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-19(15(23)12-7-17-16(24)18-14(12)22)8-10-6-13(21)20(9-10)11-4-2-3-5-11/h7,10-11H,2-6,8-9H2,1H3,(H2,17,18,22,24)
• InChIKey: GWNXVHUTRXVOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1405863
• LogD (pH = 7.4): -1.1517434
• Log P: -1.1404418
• 摩尔折射率: 85.2672 cm^3
• 极化性: 32.72327 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: -0.9
• LOG S: -2.18
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4