(4aS,7aR)-1-[2-(3-fluorophenyl)ethyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 693866
• 分子式: C19H27FN2O2S
• 平均质量: 366.4932832
• 单一同位素质量: 366.17772733
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCc1cc(F)ccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(c1)F)C
• InChI: InChI=1S/C19H27FN2O2S/c1-15(2)6-8-21-10-11-22(19-14-25(23,24)13-18(19)21)9-7-16-4-3-5-17(20)12-16/h3-6,12,18-19H,7-11,13-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: YAYCXWGJHCBPBU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-fluorophenyl)ethyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-fluorophenyl)ethyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[2-(3-fluorophenyl)ethyl]-4-(3-methylbut-2-en-1-yl)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): 1.4759094
• LogD (pH = 7.4): 2.3014758
• Log P: 2.3342624
• 摩尔折射率: 99.6826 cm^3
• 极化性: 39.37519 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5