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

• ChemBase编号: 551302
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H21F3N4O3/c1-9(2)14-16(27)25-8-12(7-13(25)15(26)24-14)23-17(28)22-11-5-3-10(4-6-11)18(19,20)21/h3-6,9,12-14H,7-8H2,1-2H3,(H,24,26)(H2,22,23,28)/t12-,13-,14-/m0/s1
• InChIKey: OOPXKFHMAXXBMF-IHRRRGAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939303
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.436936
• LogD (pH = 7.4): 1.4368263
• Log P: 1.4369375
• 摩尔折射率: 94.8042 cm^3
• 极化性: 35.1514 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.49
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2