(4aR,7aS)-1-(2-methoxyethyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 398926
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCN3C(=O)CCC3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C16H27N3O5S/c1-24-10-9-17-7-8-19(14-12-25(22,23)11-13(14)17)16(21)4-6-18-5-2-3-15(18)20/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: ITRZFTPUUAZOPZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{3-[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5216384
• LogD (pH = 7.4): -2.4219244
• Log P: -2.4204926
• 摩尔折射率: 91.59 cm^3
• 极化性: 36.94389 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.59
• LOG S: -1.88
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6