(4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 792682
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1n(ccn1)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-12(2)8-16(21)20-7-6-19(9-15-17-4-5-18(15)3)13-10-24(22,23)11-14(13)20/h4-5,12-14H,6-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ANXSNKZDRDQMPE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-methylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1761153
• LogD (pH = 7.4): -0.63908565
• Log P: -0.6209565
• 摩尔折射率: 90.8192 cm^3
• 极化性: 36.50019 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4