3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea

• ChemBase编号: 826732
• 分子式: C15H17ClN4O4
• 平均质量: 352.77288
• 单一同位素质量: 352.09383272
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)Cl
• InChI: InChI=1S/C15H17ClN4O4/c1-24-12-3-2-8(16)4-10(12)19-15(23)18-9-5-11-14(22)17-6-13(21)20(11)7-9/h2-4,9,11H,5-7H2,1H3,(H,17,22)(H2,18,19,23)/t9-,11+/m1/s1
• InChIKey: WAXHTVSPNWZJPQ-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea
• IUPAC传统名: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea
• 别名: N-(5-chloro-2-methoxyphenyl)-N'-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.448871
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45080143
• LogD (pH = 7.4): -0.45114186
• Log P: -0.45079708
• 摩尔折射率: 86.609 cm^3
• 极化性: 32.912453 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3