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

• ChemBase编号: 831725
• 分子式: C19H25FN2O3S
• 平均质量: 380.4768032
• 单一同位素质量: 380.15699189
• SMILES: C1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O3S/c1-2-9-21-10-11-22(17-13-26(24,25)12-16(17)21)18(23)19(7-8-19)14-5-3-4-6-15(14)20/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m1/s1
• InChIKey: MEOLDKUDLUIZJR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-propyloctahydrothieno[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): 1.2957994
• LogD (pH = 7.4): 1.5317066
• Log P: 1.5357211
• 摩尔折射率: 96.7358 cm^3
• 极化性: 38.693573 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4