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

• ChemBase编号: 573097
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)[C@@H](O)C
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C22H27N5O4/c1-3-7-17-16(11-23-27(17)15-8-5-4-6-9-15)20(29)24-14-10-18-21(30)25-19(13(2)28)22(31)26(18)12-14/h4-6,8-9,11,13-14,18-19,28H,3,7,10,12H2,1-2H3,(H,24,29)(H,25,30)/t13-,14-,18-,19+/m0/s1
• InChIKey: XNYYONFCIZJCNV-KODHJQJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-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: 10.367923
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24018279
• LogD (pH = 7.4): 0.23979093
• Log P: 0.24020517
• 摩尔折射率: 113.9725 cm^3
• 极化性: 43.88489 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: 1.35
• LOG S: -2.65
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4