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

• ChemBase编号: 392449
• 分子式: C22H25F3N6O3
• 平均质量: 478.4675096
• 单一同位素质量: 478.19402335
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CCCCN)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C22H25F3N6O3/c23-22(24,25)18-15(11-27-31(18)14-6-2-1-3-7-14)19(32)28-13-10-17-20(33)29-16(8-4-5-9-26)21(34)30(17)12-13/h1-3,6-7,11,13,16-17H,4-5,8-10,12,26H2,(H,28,32)(H,29,33)/t13-,16-,17-/m0/s1
• InChIKey: PZXNFKGSHKZEDU-JQFCIGGWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-(4-aminobutyl)-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-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-3-(4-aminobutyl)-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: 9.27998
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.645377
• LogD (pH = 7.4): -2.0296283
• Log P: -0.3795915
• 摩尔折射率: 116.8987 cm^3
• 极化性: 44.166313 Å^3
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.73
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 7