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

• ChemBase编号: 405269
• 分子式: C23H22F3N3O3S
• 平均质量: 477.4992896
• 单一同位素质量: 477.13339724
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)CSCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C23H22F3N3O3S/c24-23(25,26)16-8-6-15(7-9-16)20(30)27-17-10-19-21(31)28-18(22(32)29(19)11-17)13-33-12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,27,30)(H,28,31)/t17-,18-,19-/m0/s1
• InChIKey: YALGYOUBIJXLNR-FHWLQOOXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.833175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.552172
• LogD (pH = 7.4): 2.5520322
• Log P: 2.552174
• 摩尔折射率: 118.3864 cm^3
• 极化性: 44.471436 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.2
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6