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

• ChemBase编号: 661933
• 分子式: C16H23FN2O4S2
• 平均质量: 390.4932232
• 单一同位素质量: 390.10832745
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC)c1c(cc(cc1)F)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C16H23FN2O4S2/c1-3-6-18-7-8-19(15-11-24(20,21)10-14(15)18)25(22,23)16-5-4-13(17)9-12(16)2/h4-5,9,14-15H,3,6-8,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: VPDVAZNNWWNIKO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-fluoro-2-methylbenzenesulfonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-fluoro-2-methylbenzenesulfonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-fluoro-2-methylphenyl)sulfonyl]-4-propyloctahydrothieno[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): 1.124652
• LogD (pH = 7.4): 1.1882192
• Log P: 1.1890929
• 摩尔折射率: 93.5318 cm^3
• 极化性: 37.960804 Å^3
• 极化表面积: 74.76 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: 2.96
• LOG S: -3.57
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3