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

• ChemBase编号: 396776
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c([nH]1)cccc2)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H24N4O2S/c1-2-7-20-8-9-21(16-12-24(22,23)11-15(16)20)10-17-18-13-5-3-4-6-14(13)19-17/h3-6,15-16H,2,7-12H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: VVEGGUIGZKACOQ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22696924
• LogD (pH = 7.4): 0.7401804
• Log P: 0.7804081
• 摩尔折射率: 93.1031 cm^3
• 极化性: 38.82535 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.7
• LOG S: -2.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4