8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 448682
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c2cc(no2)C(=O)N2CC3C(=O)N(CCN3CC2)C)c(n(nc1)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H22N6O3/c1-11-12(9-18-21(11)3)15-8-13(19-26-15)16(24)23-7-6-22-5-4-20(2)17(25)14(22)10-23/h8-9,14H,4-7,10H2,1-3H3
• InChIKey: UKNVMCVGYNPRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.71084
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82326096
• LogD (pH = 7.4): -0.7783776
• Log P: -0.7777744
• 摩尔折射率: 106.5932 cm^3
• 极化性: 36.51059 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 2