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

• ChemBase编号: 864367
• 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)C)CCN([C@H]2C1)Cc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(cc(c1)F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H21FN2O3S/c1-11-5-13(7-14(17)6-11)8-18-3-4-19(12(2)20)16-10-23(21,22)9-15(16)18/h5-7,15-16H,3-4,8-10H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IHPVXODDUMTIMZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(3-fluoro-5-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(3-fluoro-5-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3-fluoro-5-methylbenzyl)octahydrothieno[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): 0.37365597
• LogD (pH = 7.4): 0.4239898
• Log P: 0.42467076
• 摩尔折射率: 85.1218 cm^3
• 极化性: 33.841747 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: 1.09
• LOG S: -2.61
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2