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

• ChemBase编号: 328259
• 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)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c1-2-5-13-16(27)25-9-10(8-14(25)15(26)23-13)22-17(28)24-12-7-4-3-6-11(12)18(19,20)21/h3-4,6-7,10,13-14H,2,5,8-9H2,1H3,(H,23,26)(H2,22,24,28)/t10-,13-,14-/m0/s1
• InChIKey: KQXMADDZUBTXKY-BPNCWPANSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.106484
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5165237
• LogD (pH = 7.4): 1.5157773
• Log P: 1.5165333
• 摩尔折射率: 94.9336 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.48
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2