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

• ChemBase编号: 326303
• 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)Nc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(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)25-8-10(7-13(25)15(26)24-14)22-17(28)23-12-6-4-3-5-11(12)18(19,20)21/h3-6,9-10,13-14H,7-8H2,1-2H3,(H,24,26)(H2,22,23,28)/t10-,13-,14+/m0/s1
• InChIKey: FRJSREZHFDTIQL-LEWSCRJBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0698395
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4369271
• LogD (pH = 7.4): 1.4361151
• Log P: 1.4369375
• 摩尔折射率: 94.8042 cm^3
• 极化性: 35.1523 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: 2.03
• LOG S: -3.03
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2