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

• ChemBase编号: 441601
• 分子式: C23H23F3N4O4
• 平均质量: 476.4483296
• 单一同位素质量: 476.1671399
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O4/c1-34-15-8-6-13(7-9-15)10-18-21(32)30-12-14(11-19(30)20(31)28-18)27-22(33)29-17-5-3-2-4-16(17)23(24,25)26/h2-9,14,18-19H,10-12H2,1H3,(H,28,31)(H2,27,29,33)/t14-,18-,19-/m0/s1
• InChIKey: VPYGWJDYOLPOBP-JVPBZIDWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.964644
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.048084
• LogD (pH = 7.4): 2.04705
• Log P: 2.0480974
• 摩尔折射率: 116.8908 cm^3
• 极化性: 43.504166 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4