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

• ChemBase编号: 716681
• 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)Nc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C22H23FN4O4/c1-31-15-8-6-13(7-9-15)10-18-21(29)27-12-14(11-19(27)20(28)25-18)24-22(30)26-17-5-3-2-4-16(17)23/h2-9,14,18-19H,10-12H2,1H3,(H,25,28)(H2,24,26,30)/t14-,18-,19-/m0/s1
• InChIKey: FYFGMVGLXHDCQS-JVPBZIDWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.239972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3129438
• LogD (pH = 7.4): 1.3123928
• Log P: 1.3129508
• 摩尔折射率: 111.1335 cm^3
• 极化性: 42.05584 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.9
• LOG S: -3.0
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4