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

• ChemBase编号: 686108
• 分子式: C15H15F3N4O3
• 平均质量: 356.2998096
• 单一同位素质量: 356.10962502
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C15H15F3N4O3/c16-15(17,18)8-2-1-3-9(4-8)20-14(25)21-10-5-11-13(24)19-6-12(23)22(11)7-10/h1-4,10-11H,5-7H2,(H,19,24)(H2,20,21,25)/t10-,11+/m1/s1
• InChIKey: JRRZENDWZAUXHS-MNOVXSKESA-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-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.975878
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.019323295
• LogD (pH = 7.4): -0.019424196
• Log P: -0.019322006
• 摩尔折射率: 81.3147 cm^3
• 极化性: 29.741106 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2