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

• ChemBase编号: 578263
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H21FN2O3S/c1-11-7-12(3-4-13(11)17)8-16(20)19-6-5-18(2)14-9-23(21,22)10-15(14)19/h3-4,7,14-15H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: UWBQLTSGZYHXRB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-methyloctahydrothieno[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): 0.41694635
• LogD (pH = 7.4): 0.53284043
• Log P: 0.5345375
• 摩尔折射率: 85.2311 cm^3
• 极化性: 33.843964 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2