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

• ChemBase编号: 334425
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)C
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C21H25N5O3/c1-3-7-17-16(11-22-26(17)15-8-5-4-6-9-15)19(27)24-14-10-18-20(28)23-13(2)21(29)25(18)12-14/h4-6,8-9,11,13-14,18H,3,7,10,12H2,1-2H3,(H,23,28)(H,24,27)/t13-,14+,18+/m1/s1
• InChIKey: AYQHSQALUOOINC-GLJUWKHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8705208
• LogD (pH = 7.4): 0.8703681
• Log P: 0.8705401
• 摩尔折射率: 108.01 cm^3
• 极化性: 41.403076 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.7
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3