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

• ChemBase编号: 386989
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cnccc1)CCCCC
• Canonical SMILES: CCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2S/c1-2-3-4-8-19-9-10-20(12-15-6-5-7-18-11-15)17-14-23(21,22)13-16(17)19/h5-7,11,16-17H,2-4,8-10,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: MMYPIQZXDFDTCA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-pentyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-pentyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-pentyl-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): -0.15486772
• LogD (pH = 7.4): 1.0100379
• Log P: 1.0924484
• 摩尔折射率: 91.9107 cm^3
• 极化性: 37.293045 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -0.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6