2-[(4aR,7aS)-6,6-dioxo-4-(3,3,4,4-tetrafluorobutyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 407821
• 分子式: C12H18F4N2O4S
• 平均质量: 362.3409328
• 单一同位素质量: 362.09234095
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCC(C(F)F)(F)F)CCN2CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C12H18F4N2O4S/c13-11(14)12(15,16)1-2-17-3-4-18(5-10(19)20)9-7-23(21,22)6-8(9)17/h8-9,11H,1-7H2,(H,19,20)/t8-,9+/m0/s1
• InChIKey: IECSDSVDLODCEG-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(3,3,4,4-tetrafluorobutyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-(3,3,4,4-tetrafluorobutyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-(3,3,4,4-tetrafluorobutyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8335447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6858826
• LogD (pH = 7.4): -3.3298037
• Log P: -2.6691928
• 摩尔折射率: 70.7452 cm^3
• 极化性: 28.621357 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.02
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6