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

• ChemBase编号: 390562
• 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(CCN2Cc1ccncc1)CCCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCCc1ccccc1)CCN2Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2S/c25-27(26)16-20-21(17-27)24(15-19-8-10-22-11-9-19)14-13-23(20)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,20-21H,4,7,12-17H2/t20-,21+/m0/s1
• InChIKey: UPXSGRYDUFAHDJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-phenylpropyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-phenylpropyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-phenylpropyl)-4-(4-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): 0.6085436
• LogD (pH = 7.4): 1.7135499
• Log P: 1.7816837
• 摩尔折射率: 107.4047 cm^3
• 极化性: 43.129566 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: 1.36
• LOG S: -0.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6