(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 518148
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC1CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H25FN2O3S/c19-15-3-5-16(6-4-15)24-10-9-20-7-8-21(11-14-1-2-14)18-13-25(22,23)12-17(18)20/h3-6,14,17-18H,1-2,7-13H2/t17-,18+/m0/s1
• InChIKey: KWJVRFVYHJZBFE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]octahydrothieno[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): 0.18543062
• LogD (pH = 7.4): 1.3099209
• Log P: 1.3845088
• 摩尔折射率: 93.691 cm^3
• 极化性: 37.83776 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6