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

• ChemBase编号: 578241
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H24N4O4S/c1-12-3-4-13-14(7-12)20-17(19-13)8-21-5-6-22(18(23)9-26-2)16-11-27(24,25)10-15(16)21/h3-4,7,15-16H,5-6,8-11H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: QPHLPVNIXCSSBM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.692941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72533125
• LogD (pH = 7.4): -0.53585273
• Log P: -0.5327281
• 摩尔折射率: 99.5963 cm^3
• 极化性: 40.985195 Å^3
• 极化表面积: 95.6 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.06
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4