(4aR,7aS)-1-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 540669
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H24N2O3S2/c1-12-3-4-13(21-12)9-17-6-5-16(7-8-20-2)14-10-22(18,19)11-15(14)17/h3-4,14-15H,5-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XJAHYJRYJIGQCC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(5-methyl-2-thienyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19851539
• LogD (pH = 7.4): 1.0209235
• Log P: 1.0534198
• 摩尔折射率: 88.5827 cm^3
• 极化性: 35.651535 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -0.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5