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

• ChemBase编号: 795439
• 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)NCC)CCN([C@@H]2C1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5O3S/c1-2-18-17(23)22-8-7-21(14-10-26(24,25)11-15(14)22)9-16-19-12-5-3-4-6-13(12)20-16/h3-6,14-15H,2,7-11H2,1H3,(H,18,23)(H,19,20)/t14-,15+/m1/s1
• InChIKey: DQHBDKZCEHVRMK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75533175
• LogD (pH = 7.4): -0.6270537
• Log P: -0.6250894
• 摩尔折射率: 96.4237 cm^3
• 极化性: 39.659756 Å^3
• 极化表面积: 98.4 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3