(4aS,7aR)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 759668
• 分子式: C18H23FN2O4S
• 平均质量: 382.4496232
• 单一同位素质量: 382.13625645
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)Cc2c(ccc(c2)F)C)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C18H23FN2O4S/c1-3-17(22)20-6-7-21(16-11-26(24,25)10-15(16)20)18(23)9-13-8-14(19)5-4-12(13)2/h4-5,8,15-16H,3,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DUAURCMTLVFVBU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-fluoro-2-methylphenyl)acetyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46196738
• LogD (pH = 7.4): 0.46196765
• Log P: 0.46196765
• 摩尔折射率: 94.1292 cm^3
• 极化性: 37.256065 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3