(4aR,7aS)-1-methyl-4-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 739895
• 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](C1)N(CCN2Cc1n(c2c(n1)cccc2)C(C)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)22-15-7-5-4-6-14(15)19-18(22)10-21-9-8-20(3)16-11-25(23,24)12-17(16)21/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RLSWVFJXLUVWDA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32659024
• LogD (pH = 7.4): 0.88486814
• Log P: 0.8981368
• 摩尔折射率: 97.8946 cm^3
• 极化性: 40.58665 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.62