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

• ChemBase编号: 503738
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n(c2c(n1)cccc2)CC(C)C)C
• Canonical SMILES: CC(Cn1c(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C)nc2c1cccc2)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)10-23-16-7-5-4-6-15(16)20-19(23)11-22-9-8-21(3)17-12-26(24,25)13-18(17)22/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: IQGWIMULWAUUDV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8021777
• LogD (pH = 7.4): 1.3560758
• Log P: 1.3690569
• 摩尔折射率: 102.4714 cm^3
• 极化性: 42.4297 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.62
• LOG S: -3.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4