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

• ChemBase编号: 746746
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(c2ncccc2)cc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C21H27N3O2S/c1-2-11-23-12-13-24(21-16-27(25,26)15-20(21)23)14-17-6-8-18(9-7-17)19-5-3-4-10-22-19/h3-10,20-21H,2,11-16H2,1H3/t20-,21+/m1/s1
• InChIKey: ZVVRALFUDGTIDF-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-{[4-(pyridin-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-{[4-(pyridin-2-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propyl-4-[4-(2-pyridinyl)benzyl]octahydrothieno[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): 0.997255
• LogD (pH = 7.4): 2.1597464
• Log P: 2.2363868
• 摩尔折射率: 107.4729 cm^3
• 极化性: 44.578613 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5