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

• ChemBase编号: 725366
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(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/C22H20F3N3O4/c1-32-13-4-2-11(3-5-13)6-18-22(31)28-10-12(7-19(28)21(30)27-18)26-20(29)14-8-16(24)17(25)9-15(14)23/h2-5,8-9,12,18-19H,6-7,10H2,1H3,(H,26,29)(H,27,30)/t12-,18-,19-/m0/s1
• InChIKey: QOWNQORTXUVJLD-NXXSPTCGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5397114
• Log P: 1.5448301
• 摩尔折射率: 107.105 cm^3
• 极化性: 40.245224 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.272811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5447652

Provided by Chembridge

• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2