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

• ChemBase编号: 332907
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4c([nH]3)cccc4)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)9-21-7-8-22(17-12-25(23,24)11-16(17)21)10-18-19-14-5-3-4-6-15(14)20-18/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: UDICQPKBISWEOE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14295855
• LogD (pH = 7.4): 1.0682809
• Log P: 1.145381
• 摩尔折射率: 97.5747 cm^3
• 极化性: 40.668118 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: 2.05
• LOG S: -2.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4