(4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 323039
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN2O3S/c1-13(2)8-18(22)21-7-6-20(10-14-4-3-5-15(19)9-14)16-11-25(23,24)12-17(16)21/h3-5,9,13,16-17H,6-8,10-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: GYHSCGSLWQRTGN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluorobenzyl)-4-(3-methylbutanoyl)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): 1.3072128
• LogD (pH = 7.4): 1.3428985
• Log P: 1.343373
• 摩尔折射率: 93.8571 cm^3
• 极化性: 37.577713 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4