(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 613999
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cc(cc(c1)C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H26N2O4S/c1-13-6-14(2)8-15(7-13)9-19-4-5-20(18(21)10-24-3)17-12-25(22,23)11-16(17)19/h6-8,16-17H,4-5,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: RDUVQFPYFCRESE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzyl)-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 66.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.766748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44431034
• LogD (pH = 7.4): 0.6185268
• Log P: 0.6212687
• 摩尔折射率: 96.4 cm^3
• 极化性: 38.438522 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4