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

• ChemBase编号: 607803
• 分子式: C23H22F3N3O4
• 平均质量: 461.4336896
• 单一同位素质量: 461.15624086
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-33-17-8-2-13(3-9-17)10-18-22(32)29-12-16(11-19(29)21(31)28-18)27-20(30)14-4-6-15(7-5-14)23(24,25)26/h2-9,16,18-19H,10-12H2,1H3,(H,27,30)(H,28,31)/t16-,18-,19-/m0/s1
• InChIKey: RNMCZKISTNLGJC-WDSOQIARSA-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]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.761985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9945705
• LogD (pH = 7.4): 1.9944056
• Log P: 1.9945728
• 摩尔折射率: 112.4295 cm^3
• 极化性: 42.14689 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.84
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4