(4aR,7aS)-1-ethyl-4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 561908
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(oc3c2cccc3)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C21H24N2O3S/c1-2-22-9-10-23(19-14-27(24,25)13-18(19)22)12-15-7-8-21-17(11-15)16-5-3-4-6-20(16)26-21/h3-8,11,18-19H,2,9-10,12-14H2,1H3/t18-,19+/m1/s1
• InChIKey: IWNOVCGTXALBEC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(dibenzo[b,d]furan-2-ylmethyl)-4-ethyloctahydrothieno[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): 1.0442449
• LogD (pH = 7.4): 2.0259397
• Log P: 2.0764623
• 摩尔折射率: 105.5104 cm^3
• 极化性: 44.590015 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3