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

• ChemBase编号: 553349
• 分子式: C17H19F3N4O4
• 平均质量: 400.3523696
• 单一同位素质量: 400.13583977
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)[C@@H](O)C
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C17H19F3N4O4/c1-8(25)13-15(27)24-7-9(6-12(24)14(26)23-13)21-16(28)22-11-5-3-2-4-10(11)17(18,19)20/h2-5,8-9,12-13,25H,6-7H2,1H3,(H,23,26)(H2,21,22,28)/t8-,9-,12-,13+/m0/s1
• InChIKey: HKEKDYPTUDQQOK-WTTBSCSTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629563
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.08092126
• LogD (pH = 7.4): -0.08315367
• Log P: -0.080892704
• 摩尔折射率: 91.7711 cm^3
• 极化性: 34.055958 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3