8-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 356323
• 分子式: C12H18N4O4S
• 平均质量: 314.36072
• 单一同位素质量: 314.10487608
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C12H18N4O4S/c1-8-11(9(2)20-14-8)21(18,19)16-6-5-15-4-3-13-12(17)10(15)7-16/h10H,3-7H2,1-2H3,(H,13,17)
• InChIKey: ODRKDEYHJIWDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(dimethyl-1,2-oxazol-4-ylsulfonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 12.987395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5002279
• LogD (pH = 7.4): -1.495686
• Log P: -1.4956267
• 摩尔折射率: 75.8224 cm^3
• 极化性: 29.469982 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.8
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 1