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

• ChemBase编号: 708667
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)CCCC1CCCC1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCCC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2S/c24-26(25)16-20-21(17-26)23(15-19-9-2-1-3-10-19)14-13-22(20)12-6-11-18-7-4-5-8-18/h1-3,9-10,18,20-21H,4-8,11-17H2/t20-,21+/m0/s1
• InChIKey: HDAHOBMJEKOMRQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(3-cyclopentylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(3-cyclopentylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-(3-cyclopentylpropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.643757
• LogD (pH = 7.4): 2.9117496
• Log P: 3.0225513
• 摩尔折射率: 106.016 cm^3
• 极化性: 42.992306 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6