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

• ChemBase编号: 853911
• 分子式: C13H19F3N2O5S
• 平均质量: 372.3605696
• 单一同位素质量: 372.09667738
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(F)(F)F)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H19F3N2O5S/c14-13(15,16)3-1-11(19)18-6-5-17(4-2-12(20)21)9-7-24(22,23)8-10(9)18/h9-10H,1-8H2,(H,20,21)/t9-,10+/m1/s1
• InChIKey: GONYVIZXVHYLTB-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9453552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0918176
• LogD (pH = 7.4): -4.2518992
• Log P: -2.8486922
• 摩尔折射率: 76.0468 cm^3
• 极化性: 30.365438 Å^3
• 极化表面积: 94.99 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: -0.04
• LOG S: -3.19
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6