5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 776355
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c21-13-2-1-5-20(13)10-11-3-6-19(7-4-11)14(22)8-12-9-17-16(24)18-15(12)23/h9,11H,1-8,10H2,(H2,17,18,23,24)
• InChIKey: AOXHGVXWNXWRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-oxo-2-{4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7537289
• LogD (pH = 7.4): -1.755981
• Log P: -1.7536999
• 摩尔折射率: 85.644 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: -0.48
• LOG S: -2.54
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4