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

• ChemBase编号: 524693
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CO
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)CO
• InChI: InChI=1S/C21H25N5O4/c1-2-6-17-15(10-22-26(17)14-7-4-3-5-8-14)19(28)23-13-9-18-20(29)24-16(12-27)21(30)25(18)11-13/h3-5,7-8,10,13,16,18,27H,2,6,9,11-12H2,1H3,(H,23,28)(H,24,29)/t13-,16+,18-/m0/s1
• InChIKey: MJOOJEGHFIRMKS-XCRHUMRWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-(hydroxymethyl)-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-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(3R,7S,8aS)-3-(hydroxymethyl)-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: 10.32492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17639278
• LogD (pH = 7.4): -0.17682716
• Log P: -0.17636986
• 摩尔折射率: 109.5537 cm^3
• 极化性: 42.051014 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.34
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4