2-{4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 580700
• 分子式: C18H20N4O6
• 平均质量: 388.3746
• 单一同位素质量: 388.13828438
• SMILES: N1(C(=O)c2c(N3C(=O)NC(=O)CC3)cccc2)C(C(=O)N(CC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CN1CCN(C(C1=O)C)C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H20N4O6/c1-11-16(26)20(10-15(24)25)8-9-21(11)17(27)12-4-2-3-5-13(12)22-7-6-14(23)19-18(22)28/h2-5,11H,6-10H2,1H3,(H,24,25)(H,19,23,28)
• InChIKey: BRCXBMPWFUWNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: {4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• 别名: {4-[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.348491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.176714
• LogD (pH = 7.4): -4.455417
• Log P: -1.0399654
• 摩尔折射率: 95.6013 cm^3
• 极化性: 36.300858 Å^3
• 极化表面积: 127.33 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.6
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 4