(4aS,7aR)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 566775
• 分子式: C17H29ClN4O2S
• 平均质量: 388.95576
• 单一同位素质量: 388.16997487
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c([nH]c(n1)CCCC)Cl)CCC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC
• InChI: InChI=1S/C17H29ClN4O2S/c1-3-5-6-16-19-13(17(18)20-16)10-22-9-8-21(7-4-2)14-11-25(23,24)12-15(14)22/h14-15H,3-12H2,1-2H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: CNMQCMLSGONQAV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35708076
• LogD (pH = 7.4): 1.3758532
• Log P: 1.4157785
• 摩尔折射率: 100.3737 cm^3
• 极化性: 40.545788 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7