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

• ChemBase编号: 829182
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCCn1cncc1
• InChI: InChI=1S/C17H26N4O4S/c1-13(2)17(23)21-9-8-20(14-10-26(24,25)11-15(14)21)16(22)4-3-6-19-7-5-18-12-19/h5,7,12-15H,3-4,6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RDNYOPHGPDLEBJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(imidazol-1-yl)butanoyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-isobutyryloctahydrothieno[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): -1.7129194
• LogD (pH = 7.4): -1.2487527
• Log P: -1.1800544
• 摩尔折射率: 95.529 cm^3
• 极化性: 38.155537 Å^3
• 极化表面积: 92.58 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: -0.64
• LOG S: -2.75
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 5