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

• ChemBase编号: 546328
• 分子式: C16H17F3N4O4
• 平均质量: 386.3257896
• 单一同位素质量: 386.1201897
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O4/c17-16(18,19)8-2-1-3-9(4-8)20-15(27)21-10-5-12-13(25)22-11(7-24)14(26)23(12)6-10/h1-4,10-12,24H,5-7H2,(H,22,25)(H2,20,21,27)/t10-,11+,12-/m0/s1
• InChIKey: KKFWGEWARPGNII-TUAOUCFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.428916
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.49747226
• LogD (pH = 7.4): -0.49782756
• Log P: -0.49746773
• 摩尔折射率: 87.3523 cm^3
• 极化性: 32.25605 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: 1.03
• LOG S: -1.98
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3