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

• ChemBase编号: 565734
• 分子式: C21H17ClF3N3O3
• 平均质量: 451.8261896
• 单一同位素质量: 451.09105376
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(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/C21H17ClF3N3O3/c22-11-3-1-10(2-4-11)5-17-21(31)28-9-12(6-18(28)20(30)27-17)26-19(29)13-7-15(24)16(25)8-14(13)23/h1-4,7-8,12,17-18H,5-6,9H2,(H,26,29)(H,27,30)/t12-,17-,18-/m0/s1
• InChIKey: GJQCXFUJGUDRDW-IGNZVWTISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.76252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.306336
• LogD (pH = 7.4): 2.2902396
• Log P: 2.306546
• 摩尔折射率: 105.4466 cm^3
• 极化性: 39.645878 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4