2-methyl-8-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 517464
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: S(=O)(=O)(c1sc(c2ocnc2)cc1)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)S(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C15H18N4O4S2/c1-17-4-5-18-6-7-19(9-11(18)15(17)20)25(21,22)14-3-2-13(24-14)12-8-16-10-23-12/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: DZQSVNKQSNJFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[5-(1,3-oxazol-5-yl)thiophen-2-ylsulfonyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[5-(1,3-oxazol-5-yl)-2-thienyl]sulfonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.327265
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51963454
• LogD (pH = 7.4): -0.5152222
• Log P: -0.5151656
• 摩尔折射率: 91.3088 cm^3
• 极化性: 37.3481 Å^3
• 极化表面积: 86.96 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: 1.67
• LOG S: -3.42
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2