(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 415925
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1
• InChI: InChI=1S/C20H24N2O4S/c1-2-15-5-3-4-6-16(15)11-21-8-9-22(20(23)17-7-10-26-12-17)19-14-27(24,25)13-18(19)21/h3-7,10,12,18-19H,2,8-9,11,13-14H2,1H3/t18-,19+/m1/s1
• InChIKey: ZMWUTFKPCZCCBM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-ethylbenzyl)-4-(3-furoyl)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): 1.5778424
• LogD (pH = 7.4): 1.7188283
• Log P: 1.7209574
• 摩尔折射率: 102.6903 cm^3
• 极化性: 40.386215 Å^3
• 极化表面积: 70.83 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: 2.11
• LOG S: -3.83
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4