N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide

• ChemBase编号: 364660
• 分子式: C22H22FN3O4
• 平均质量: 411.4261832
• 单一同位素质量: 411.15943442
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H22FN3O4/c1-12-2-5-14(9-17(12)23)20(28)24-15-10-19-21(29)25-18(22(30)26(19)11-15)8-13-3-6-16(27)7-4-13/h2-7,9,15,18-19,27H,8,10-11H2,1H3,(H,24,28)(H,25,29)/t15-,18-,19-/m0/s1
• InChIKey: RTXSNZVZGLJINQ-SNRMKQJTSA-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]-3-fluoro-4-methylbenzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• 别名: 3-fluoro-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.426403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6269032
• LogD (pH = 7.4): 1.6229788
• Log P: 1.6269536
• 摩尔折射率: 107.2311 cm^3
• 极化性: 40.561596 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4