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

• ChemBase编号: 471717
• 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)Nc1ccc(C(F)(F)F)cc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(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)13-3-5-14(6-4-13)26-21(33)27-15-10-18-19(31)28-17(20(32)29(18)11-15)9-12-1-7-16(30)8-2-12/h1-8,15,17-18,30H,9-11H2,(H,28,31)(H2,26,27,33)/t15-,17+,18-/m0/s1
• InChIKey: FZZQDPSSYKCSEF-JQHSSLGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.480315
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9021584
• LogD (pH = 7.4): 1.8986492
• Log P: 1.9022033
• 摩尔折射率: 112.4085 cm^3
• 极化性: 41.621796 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: 2.73
• LOG S: -3.42
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4