N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 862588
• 分子式: C26H24F3N5O3S
• 平均质量: 543.5606696
• 单一同位素质量: 543.15519531
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CSCc2ccccc2)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C26H24F3N5O3S/c27-26(28,29)22-19(12-30-34(22)18-9-5-2-6-10-18)23(35)31-17-11-21-24(36)32-20(25(37)33(21)13-17)15-38-14-16-7-3-1-4-8-16/h1-10,12,17,20-21H,11,13-15H2,(H,31,35)(H,32,36)/t17-,20-,21-/m0/s1
• InChIKey: NZINUFWGHVLRAC-YYWHXJBOSA-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]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5579474
• LogD (pH = 7.4): 2.5544813
• Log P: 2.5579937
• 摩尔折射率: 136.6256 cm^3
• 极化性: 51.526886 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -5.8
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7