(4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 599649
• 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](N(Cc3c(ccc(c3)C)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2S/c1-16-5-6-17(2)19(10-16)13-24-9-8-23(12-18-4-3-7-22-11-18)20-14-27(25,26)15-21(20)24/h3-7,10-11,20-21H,8-9,12-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: SQJGMYNHKQMUFZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethylbenzyl)-4-(3-pyridinylmethyl)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): 1.1024215
• LogD (pH = 7.4): 2.031937
• Log P: 2.0752966
• 摩尔折射率: 108.1311 cm^3
• 极化性: 43.048016 Å^3
• 极化表面积: 53.51 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: 1.38
• LOG S: -0.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4