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

• ChemBase编号: 824645
• 分子式: C23H21F4N3O4
• 平均质量: 479.4241528
• 单一同位素质量: 479.14681905
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)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)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C23H21F4N3O4/c1-34-15-5-2-12(3-6-15)8-18-22(33)30-11-14(10-19(30)21(32)29-18)28-20(31)13-4-7-17(24)16(9-13)23(25,26)27/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,28,31)(H,29,32)/t14-,18-,19-/m0/s1
• InChIKey: URWXFNRZGLNRDD-JVPBZIDWSA-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-fluoro-3-(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-fluoro-3-(trifluoromethyl)benzamide
• 别名: 4-fluoro-N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.05
• 极化表面积: 87.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.537991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1372392
• LogD (pH = 7.4): 2.1344857
• Log P: 2.1372747
• 摩尔折射率: 112.6459 cm^3
• 极化性: 41.956776 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6