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

• ChemBase编号: 427750
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(n1C)cccc2)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N4O3S/c1-20-15-6-4-3-5-14(15)19-18(20)11-22-8-7-21(9-10-25-2)16-12-26(23,24)13-17(16)22/h3-6,16-17H,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QKPYFOINHTUTQO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]octahydrothieno[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): -0.46177113
• LogD (pH = 7.4): 0.06593609
• Log P: 0.0777783
• 摩尔折射率: 99.7707 cm^3
• 极化性: 41.27915 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5