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

• ChemBase编号: 551166
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(C2CC2)ocn1
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C15H20N4O3/c1-17-4-5-18-6-7-19(8-11(18)14(17)20)15(21)12-13(10-2-3-10)22-9-16-12/h9-11H,2-8H2,1H3
• InChIKey: FLFOSIVPKLFMFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.710838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8160351
• LogD (pH = 7.4): -0.77233225
• Log P: -0.7717457
• 摩尔折射率: 79.1369 cm^3
• 极化性: 29.972843 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.92
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2