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

• ChemBase编号: 675378
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C15H17ClN4O3/c1-8-4-9(16)2-3-11(8)19-15(23)18-10-5-12-14(22)17-6-13(21)20(12)7-10/h2-4,10,12H,5-7H2,1H3,(H,17,22)(H2,18,19,23)/t10-,12+/m1/s1
• InChIKey: BJNMYRQJMVGXKQ-PWSUYJOCSA-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-(4-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-chloro-2-methylphenyl)urea
• 别名: N-(4-chloro-2-methylphenyl)-N'-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.935528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.22029416
• LogD (pH = 7.4): 0.22018346
• Log P: 0.22029558
• 摩尔折射率: 85.187 cm^3
• 极化性: 32.108288 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2