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

• ChemBase编号: 461836
• 分子式: C20H20F3N5O4
• 平均质量: 451.3991096
• 单一同位素质量: 451.14673881
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@H](NC(=O)[C@@H]3C2)[C@@H](O)C)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1)O
• InChI: InChI=1S/C20H20F3N5O4/c1-10(29)15-19(32)27-9-11(7-14(27)18(31)26-15)25-17(30)13-8-24-28(16(13)20(21,22)23)12-5-3-2-4-6-12/h2-6,8,10-11,14-15,29H,7,9H2,1H3,(H,25,30)(H,26,31)/t10-,11-,14-,15+/m0/s1
• InChIKey: GUOGNZGMHNABFP-LWWSYDQCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-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: 8.939937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.12873906
• LogD (pH = 7.4): -0.13952123
• Log P: -0.12859762
• 摩尔折射率: 105.549 cm^3
• 极化性: 39.707664 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.7
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4