(4aR,7aS)-1-ethyl-4-(9H-fluorene-9-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 787739
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3c4c(c5c3cccc5)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N2O3S/c1-2-23-11-12-24(20-14-28(26,27)13-19(20)23)22(25)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-21H,2,11-14H2,1H3/t19-,20+/m1/s1
• InChIKey: MSWGMKMNYMQESX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(9H-fluorene-9-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(9H-fluorene-9-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(9H-fluoren-9-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.803113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4268258
• LogD (pH = 7.4): 1.583578
• Log P: 1.5859919
• 摩尔折射率: 108.4698 cm^3
• 极化性: 44.4047 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2