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

• ChemBase编号: 422877
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(n[nH]3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-13-18-17(20-19-13)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,15-16H,7-12H2,1H3,(H,18,19,20)/t15-,16+/m1/s1
• InChIKey: SLZXURIGGMZVND-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.533636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.084572874
• LogD (pH = 7.4): 0.5911104
• Log P: 0.6347933
• 摩尔折射率: 97.0185 cm^3
• 极化性: 38.12244 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.35
• LOG S: -1.13
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4