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

• ChemBase编号: 658750
• 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)c1scc(c1)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C14H20N2O5S3/c1-3-13(17)15-4-5-16(12-9-23(18,19)8-11(12)15)24(20,21)14-6-10(2)7-22-14/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KOHYKSSEWWHERU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methylthiophen-2-yl)sulfonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methylthiophen-2-ylsulfonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-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): 0.040928584
• LogD (pH = 7.4): 0.040928736
• Log P: 0.04092874
• 摩尔折射率: 89.2066 cm^3
• 极化性: 36.7485 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