8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 690347
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)S(=O)(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C16H19N5O4S/c1-11-18-15(19-25-11)12-3-2-4-13(9-12)26(23,24)21-8-7-20-6-5-17-16(22)14(20)10-21/h2-4,9,14H,5-8,10H2,1H3,(H,17,22)
• InChIKey: CDOFKKSBFXOCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.350536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28669873
• LogD (pH = 7.4): 0.29480764
• Log P: 0.29491255
• 摩尔折射率: 105.1071 cm^3
• 极化性: 37.014477 Å^3
• 极化表面积: 108.64 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 2