(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 732317
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(c3c(C2)cccc3)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C22H26N2O2S/c1-2-23-9-10-24(22-15-27(25,26)14-21(22)23)13-16-7-8-20-18(11-16)12-17-5-3-4-6-19(17)20/h3-8,11,21-22H,2,9-10,12-15H2,1H3/t21-,22+/m1/s1
• InChIKey: FKWUGCCFVIJPBY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(9H-fluoren-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 17.709284
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5623202
• LogD (pH = 7.4): 2.6046224
• Log P: 2.6642346
• 摩尔折射率: 109.157 cm^3
• 极化性: 44.675713 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3