(4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 609689
• 分子式: C15H21FN2O3S
• 平均质量: 328.4022432
• 单一同位素质量: 328.12569176
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(ccc(c1)F)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)F
• InChI: InChI=1S/C15H21FN2O3S/c1-17-5-6-18(14-10-22(19,20)9-13(14)17)8-11-7-12(16)3-4-15(11)21-2/h3-4,7,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NPNBCFROWDTLED-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-fluoro-2-methoxybenzyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.009890072
• LogD (pH = 7.4): 0.51353353
• Log P: 0.5266838
• 摩尔折射率: 82.2726 cm^3
• 极化性: 33.052685 Å^3
• 极化表面积: 49.85 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: 0.39
• LOG S: -0.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3