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

• ChemBase编号: 731735
• 分子式: C22H23ClN4O4
• 平均质量: 442.89542
• 单一同位素质量: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(Cl)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4O4/c1-31-17-8-2-13(3-9-17)10-18-21(29)27-12-16(11-19(27)20(28)26-18)25-22(30)24-15-6-4-14(23)5-7-15/h2-9,16,18-19H,10-12H2,1H3,(H,26,28)(H2,24,25,30)/t16-,18-,19-/m0/s1
• InChIKey: XMSJELKYJJTGEX-WDSOQIARSA-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-(4-chlorophenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-chlorophenyl)urea
• 别名: N-(4-chlorophenyl)-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: 10.802481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7742916
• LogD (pH = 7.4): 1.7741412
• Log P: 1.7742935
• 摩尔折射率: 115.7219 cm^3
• 极化性: 44.238125 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: 2.92
• LOG S: -3.25
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4