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

• ChemBase编号: 656764
• 分子式: C15H14F3N3O4
• 平均质量: 357.2845696
• 单一同位素质量: 357.0936406
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H14F3N3O4/c16-8-3-10(18)9(17)2-7(8)13(23)19-6-1-12-14(24)20-11(5-22)15(25)21(12)4-6/h2-3,6,11-12,22H,1,4-5H2,(H,19,23)(H,20,24)/t6-,11+,12-/m0/s1
• InChIKey: XGTAQUPYHGPAAW-GHGOGRRBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.721828
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0009657
• LogD (pH = 7.4): -1.018602
• Log P: -1.0007349
• 摩尔折射率: 77.5665 cm^3
• 极化性: 29.023626 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -1.37
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3