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

• ChemBase编号: 675955
• 分子式: C16H21F3N2O4S
• 平均质量: 394.4091496
• 单一同位素质量: 394.11741282
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O4S/c1-11-2-3-12(25-11)8-20-6-7-21(15(22)4-5-16(17,18)19)14-10-26(23,24)9-13(14)20/h2-3,13-14H,4-10H2,1H3/t13-,14+/m1/s1
• InChIKey: IUPLQDHRGDZGJI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(4,4,4-trifluorobutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(4,4,4-trifluorobutanoyl)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): 0.30314037
• LogD (pH = 7.4): 0.36280522
• Log P: 0.36362147
• 摩尔折射率: 87.416 cm^3
• 极化性: 34.178783 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.25
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5