(3S,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 728154
• 分子式: C24H24FN5O3
• 平均质量: 449.4774632
• 单一同位素质量: 449.18631787
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1c(F)cccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-13-16(12-27-30)11-26-17-10-22-23(32)28-20(24(33)29(22)14-17)9-15-5-7-18(31)8-6-15/h1-8,12-13,17,20,22,26,31H,9-11,14H2,(H,28,32)/t17-,20-,22-/m0/s1
• InChIKey: YIZVUFZBSIZZBF-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.511382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.96824515
• LogD (pH = 7.4): 0.74853474
• Log P: 1.4864669
• 摩尔折射率: 119.8245 cm^3
• 极化性: 46.346157 Å^3
• 极化表面积: 99.49 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: 2.15
• LOG S: -2.67
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6