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

• ChemBase编号: 315912
• 分子式: C25H22F3N5O4
• 平均质量: 513.4684896
• 单一同位素质量: 513.16238887
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@H](NC(=O)[C@@H]3C2)Cc2ccc(cc2)O)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H22F3N5O4/c26-25(27,28)21-18(12-29-33(21)16-4-2-1-3-5-16)22(35)30-15-11-20-23(36)31-19(24(37)32(20)13-15)10-14-6-8-17(34)9-7-14/h1-9,12,15,19-20,34H,10-11,13H2,(H,30,35)(H,31,36)/t15-,19+,20-/m0/s1
• InChIKey: XFFTWTDHROVXFW-BEVDRBHNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-(4-hydroxybenzyl)-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: 9.103088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.854396
• LogD (pH = 7.4): 1.8465633
• Log P: 1.8544984
• 摩尔折射率: 126.1864 cm^3
• 极化性: 47.306046 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.47
• LOG S: -4.01
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5