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

• ChemBase编号: 723368
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O)NCc1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O4/c23-15-3-1-2-14(8-15)11-24-22(31)25-16-10-19-20(29)26-18(21(30)27(19)12-16)9-13-4-6-17(28)7-5-13/h1-8,16,18-19,28H,9-12H2,(H,26,29)(H2,24,25,31)/t16-,18-,19-/m0/s1
• InChIKey: YOIJBYWNHKCYAX-WDSOQIARSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• 别名: N-(3-fluorobenzyl)-N'-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 9.483359
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.87391675
• LogD (pH = 7.4): 0.8704297
• Log P: 0.8739614
• 摩尔折射率: 109.7054 cm^3
• 极化性: 41.9956 Å^3
• 极化表面积: 110.77 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: 4
• Log P: 1.68
• LOG S: -2.89
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 5