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

• ChemBase编号: 533845
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)C)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-4-6-18(10-16(15)2)11-22-8-9-23(12-19-7-5-17(3)26-19)21-14-27(24,25)13-20(21)22/h4-7,10,20-21H,8-9,11-14H2,1-3H3/t20-,21+/m0/s1
• InChIKey: AGJVSIUNUZZIRD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-dimethylbenzyl)-4-[(5-methyl-2-furyl)methyl]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): 1.8312777
• LogD (pH = 7.4): 2.5300274
• Log P: 2.552777
• 摩尔折射率: 107.8286 cm^3
• 极化性: 42.576336 Å^3
• 极化表面积: 53.76 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: 2.49
• LOG S: -3.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4