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

• ChemBase编号: 794424
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CC(C)C
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)CC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-4-8-20-18(13-25-29(20)17-9-6-5-7-10-17)22(30)26-16-12-21-23(31)27-19(11-15(2)3)24(32)28(21)14-16/h5-7,9-10,13,15-16,19,21H,4,8,11-12,14H2,1-3H3,(H,26,30)(H,27,31)/t16-,19+,21-/m0/s1
• InChIKey: QYMUXSJZLBKSIG-SCWSEQNSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(3R,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1245275
• Log P: 2.1246502
• 摩尔折射率: 121.6836 cm^3
• 极化性: 46.915546 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.896449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1246316

Provided by Chembridge

• Log P: 3.45
• LOG S: -3.73
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2