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

• ChemBase编号: 500043
• 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)Nc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)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)13-2-1-3-14(9-13)26-21(33)27-15-10-18-19(31)28-17(20(32)29(18)11-15)8-12-4-6-16(30)7-5-12/h1-7,9,15,17-18,30H,8,10-11H2,(H,28,31)(H2,26,27,33)/t15-,17+,18-/m0/s1
• InChIKey: DFBZCOVSQFQAGM-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-[3-(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-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 9.479579
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9021583
• LogD (pH = 7.4): 1.8986439
• Log P: 1.9022033
• 摩尔折射率: 112.4085 cm^3
• 极化性: 41.621933 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: -3.46
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4