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

• ChemBase编号: 779525
• 分子式: C18H25FN2O2S
• 平均质量: 352.4667032
• 单一同位素质量: 352.16207727
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC1CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H25FN2O2S/c19-16-3-1-2-14(10-16)6-7-20-8-9-21(11-15-4-5-15)18-13-24(22,23)12-17(18)20/h1-3,10,15,17-18H,4-9,11-13H2/t17-,18+/m0/s1
• InChIKey: DHPFRJRICQJYMF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]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): 0.43365413
• LogD (pH = 7.4): 1.6560047
• Log P: 1.7535936
• 摩尔折射率: 92.5064 cm^3
• 极化性: 37.05936 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: 1.65
• LOG S: -2.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5