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

• ChemBase编号: 749997
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(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/C23H24FN3O4/c1-13-3-6-15(10-18(13)24)21(28)25-16-11-20-22(29)26-19(23(30)27(20)12-16)9-14-4-7-17(31-2)8-5-14/h3-8,10,16,19-20H,9,11-12H2,1-2H3,(H,25,28)(H,26,29)/t16-,19-,20-/m0/s1
• InChIKey: MISUKPMOCCWIDG-VDGAXYAQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.26929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.772841
• LogD (pH = 7.4): 1.7723281
• Log P: 1.7728477
• 摩尔折射率: 111.7134 cm^3
• 极化性: 42.460278 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.23
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4