N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide

• ChemBase编号: 549703
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-6-15(24)21-5-7(2-12(21)14(23)19-6)20-13(22)8-3-10(17)11(18)4-9(8)16/h3-4,6-7,12H,2,5H2,1H3,(H,19,23)(H,20,22)/t6-,7+,12+/m1/s1
• InChIKey: TYQAPLCUVSWHAO-LTMDPNIMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• 别名: 2,4,5-trifluoro-N-[(3R,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.099767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.046078302
• LogD (pH = 7.4): 0.038578004
• Log P: 0.046175025
• 摩尔折射率: 76.0228 cm^3
• 极化性: 28.302322 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.69
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2