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

• ChemBase编号: 594160
• 分子式: C22H24F3N5O3
• 平均质量: 463.4528696
• 单一同位素质量: 463.18312431
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CC(C)C)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1)C
• InChI: InChI=1S/C22H24F3N5O3/c1-12(2)8-16-21(33)29-11-13(9-17(29)20(32)28-16)27-19(31)15-10-26-30(18(15)22(23,24)25)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,27,31)(H,28,32)/t13-,16-,17-/m0/s1
• InChIKey: HYKWRAKPABPRBS-JQFCIGGWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-3-isobutyl-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: 9.461361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7558037
• LogD (pH = 7.4): 1.7525228
• Log P: 1.7558475
• 摩尔折射率: 113.2601 cm^3
• 极化性: 42.639183 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.24
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4