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

• ChemBase编号: 327347
• 分子式: C14H20N2O5S3
• 平均质量: 392.514
• 单一同位素质量: 392.05343475
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)CC)CC1)CS(=O)(=O)C2)c1sc(cc1)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H20N2O5S3/c1-3-13(17)15-6-7-16(12-9-23(18,19)8-11(12)15)24(20,21)14-5-4-10(2)22-14/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KIDKOSXFAUYLTA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methylthiophen-2-yl)sulfonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methylthiophen-2-ylsulfonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-2-thienyl)sulfonyl]-4-propionyloctahydrothieno[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): 0.173368
• LogD (pH = 7.4): 0.17336816
• Log P: 0.17336816
• 摩尔折射率: 89.2217 cm^3
• 极化性: 36.751896 Å^3
• 极化表面积: 91.83 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: 1.12
• LOG S: -3.02
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 2