(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 565523
• 分子式: C17H23N3O6S
• 平均质量: 397.44602
• 单一同位素质量: 397.13075647
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)cc(o3)C)CCN([C@@H]2C1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(=O)cc(o1)C)C
• InChI: InChI=1S/C17H23N3O6S/c1-11-6-12(21)7-15(26-11)17(23)20-5-4-19(16(22)8-18(2)3)13-9-27(24,25)10-14(13)20/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: QMEWHCHHSXCYSY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(6-methyl-4-oxopyran-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(N,N-dimethylglycyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8892736
• LogD (pH = 7.4): -2.2144914
• Log P: -2.1933084
• 摩尔折射率: 99.368 cm^3
• 极化性: 38.405323 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.0
• LOG S: -1.7
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3