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

• ChemBase编号: 682329
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)Cc1ccc(cc1)O
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H29N5O4/c1-2-6-23-21(15-28-32(23)19-7-4-3-5-8-19)25(34)29-18-14-24-26(35)30-22(27(36)31(24)16-18)13-17-9-11-20(33)12-10-17/h3-5,7-12,15,18,22,24,33H,2,6,13-14,16H2,1H3,(H,29,34)(H,30,35)/t18-,22-,24-/m0/s1
• InChIKey: KICJYEXGEGXQLG-OEOAZWSVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-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): 2.2197025
• Log P: 2.2233012
• 摩尔折射率: 134.6099 cm^3
• 极化性: 51.59182 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.474302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2232385

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3