(4aR,7aS)-1-(2-methoxyacetyl)-4-{2-[methyl(phenyl)amino]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 557243
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CN(c2ccccc2)C)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C18H25N3O5S/c1-19(14-6-4-3-5-7-14)10-17(22)20-8-9-21(18(23)11-26-2)16-13-27(24,25)12-15(16)20/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LYWWAKBXXTVEFX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{2-[methyl(phenyl)amino]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{2-[methyl(phenyl)amino]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-{2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.491983
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1205345
• LogD (pH = 7.4): -1.1205342
• Log P: -1.1205342
• 摩尔折射率: 99.9037 cm^3
• 极化性: 39.48413 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.42
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5