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

• ChemBase编号: 610209
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc(oc1C)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-12-15(21-18(27-12)13-5-3-4-6-14(13)20)9-23-7-8-24-16(10-23)19(26)22(2)11-17(24)25/h3-6,16H,7-11H2,1-2H3
• InChIKey: HKDOBDOLASYELH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.659548
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22578403
• LogD (pH = 7.4): 0.8537013
• Log P: 0.8720742
• 摩尔折射率: 111.0517 cm^3
• 极化性: 39.3356 Å^3
• 极化表面积: 69.89 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: 0.77
• LOG S: -2.69
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3