(4aR,7aS)-4-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 780708
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)17(23)22-8-7-21(14-10-26(24,25)11-15(14)22)9-16-18-12-5-3-4-6-13(12)19-16/h3-6,14-15H,7-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: ZCVNQFJEGSDOGA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(1H-1,3-benzodiazol-2-ylmethyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(1H-benzimidazol-2-ylmethyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.480109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88820636
• LogD (pH = 7.4): -0.7601812
• Log P: -0.7582213
• 摩尔折射率: 96.5718 cm^3
• 极化性: 39.659756 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2