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

• ChemBase编号: 397120
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccccc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-25(24)14-18-19(15-25)22(13-17-7-4-8-20-11-17)10-9-21(18)12-16-5-2-1-3-6-16/h1-8,11,18-19H,9-10,12-15H2/t18-,19+/m0/s1
• InChIKey: ZKPISMSOCHWLBI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-benzyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-benzyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-benzyl-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): 0.31797206
• LogD (pH = 7.4): 1.0253106
• Log P: 1.0484538
• 摩尔折射率: 98.0487 cm^3
• 极化性: 39.518654 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: 0.45
• LOG S: 0.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4