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

• ChemBase编号: 819319
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C16H17F3N4O3/c1-8-14(25)23-7-11(6-12(23)13(24)20-8)22-15(26)21-10-4-2-3-9(5-10)16(17,18)19/h2-5,8,11-12H,6-7H2,1H3,(H,20,24)(H2,21,22,26)/t8-,11+,12+/m1/s1
• InChIKey: YLNCLNYNEQKPGT-ZHAHWJHGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866819
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.54944056
• LogD (pH = 7.4): 0.54931086
• Log P: 0.54944223
• 摩尔折射率: 85.8086 cm^3
• 极化性: 31.540953 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: 1.98
• LOG S: -2.3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2