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

• ChemBase编号: 577253
• 分子式: C19H23F3N4O3
• 平均质量: 412.4061296
• 单一同位素质量: 412.17222528
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O3/c1-10(2)6-14-17(28)26-9-13(8-15(26)16(27)25-14)24-18(29)23-12-5-3-4-11(7-12)19(20,21)22/h3-5,7,10,13-15H,6,8-9H2,1-2H3,(H,25,27)(H2,23,24,29)/t13-,14+,15-/m0/s1
• InChIKey: HCNUQRFICDEGCB-ZNMIVQPWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.015774
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8035512
• LogD (pH = 7.4): 1.8034592
• Log P: 1.8035524
• 摩尔折射率: 99.4822 cm^3
• 极化性: 36.961468 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 3.44
• LOG S: -3.28
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3