(4aS,7aR)-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 665949
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(nn3C)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc(nn1C)C)C
• InChI: InChI=1S/C15H27N5O2S/c1-11(2)7-19-5-6-20(8-15-16-12(3)17-18(15)4)14-10-23(21,22)9-13(14)19/h11,13-14H,5-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: SHPOEWPZQLLJNK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9933391
• LogD (pH = 7.4): 0.100011736
• Log P: 0.16843292
• 摩尔折射率: 101.3661 cm^3
• 极化性: 35.8329 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4