8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 742868
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H17ClN4O4/c1-17-8-13(21)19-5-4-18(7-10(19)14(17)22)12(20)3-2-9-6-11(15)16-23-9/h6,10H,2-5,7-8H2,1H3
• InChIKey: YSLAGWJBKPDPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(3-chloroisoxazol-5-yl)propanoyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.405077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2454748
• LogD (pH = 7.4): -1.2454747
• Log P: -1.2454747
• 摩尔折射率: 82.1295 cm^3
• 极化性: 30.939878 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.83
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3