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

• ChemBase编号: 534888
• 分子式: C25H22F3N5O3
• 平均质量: 497.4690896
• 单一同位素质量: 497.16747425
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@H](NC(=O)[C@@H]3C2)Cc2ccccc2)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H22F3N5O3/c26-25(27,28)21-18(13-29-33(21)17-9-5-2-6-10-17)22(34)30-16-12-20-23(35)31-19(24(36)32(20)14-16)11-15-7-3-1-4-8-15/h1-10,13,16,19-20H,11-12,14H2,(H,30,34)(H,31,35)/t16-,19+,20-/m0/s1
• InChIKey: MVQWRSQPPTYFIY-DBVUQKKJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-benzyl-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-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(3R,7S,8aS)-3-benzyl-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: 9.440619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1580179
• LogD (pH = 7.4): 2.1545773
• Log P: 2.1580637
• 摩尔折射率: 124.2055 cm^3
• 极化性: 46.638294 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: 2.14
• LOG S: -4.23
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5