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

• ChemBase编号: 728771
• 分子式: C22H21F3N4O4
• 平均质量: 462.4217496
• 单一同位素质量: 462.15148983
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H21F3N4O4/c23-22(24,25)15-3-1-2-4-16(15)28-21(33)26-13-10-18-19(31)27-17(20(32)29(18)11-13)9-12-5-7-14(30)8-6-12/h1-8,13,17-18,30H,9-11H2,(H,27,31)(H2,26,28,33)/t13-,17-,18-/m0/s1
• InChIKey: ZOJKJYFVDAQHAE-KKXDTOCCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36131
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9021456
• LogD (pH = 7.4): 1.8976463
• Log P: 1.9022033
• 摩尔折射率: 112.4085 cm^3
• 极化性: 41.622707 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: 1.85
• LOG S: -3.71
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4