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

• ChemBase编号: 484903
• 分子式: C21H18F3N3O4
• 平均质量: 433.3805296
• 单一同位素质量: 433.12494073
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H18F3N3O4/c22-14-8-16(24)15(23)7-13(14)19(29)25-11-6-18-20(30)26-17(21(31)27(18)9-11)5-10-1-3-12(28)4-2-10/h1-4,7-8,11,17-18,28H,5-6,9H2,(H,25,29)(H,26,30)/t11-,17+,18-/m0/s1
• InChIKey: HPJASGBEZDMFRB-PDSMFRHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.028027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3988173
• LogD (pH = 7.4): 1.3895897
• Log P: 1.398936
• 摩尔折射率: 102.6227 cm^3
• 极化性: 38.366673 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.95
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4