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

• ChemBase编号: 752856
• 分子式: C23H23F3N4O3S
• 平均质量: 492.5139296
• 单一同位素质量: 492.14429628
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)CSCc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)N[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C23H23F3N4O3S/c24-23(25,26)16-8-4-5-9-17(16)29-22(33)27-15-10-19-20(31)28-18(21(32)30(19)11-15)13-34-12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2,(H,28,31)(H2,27,29,33)/t15-,18-,19-/m0/s1
• InChIKey: ALVOHJSUVMWWOL-SNRMKQJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030539
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6056871
• LogD (pH = 7.4): 2.6047986
• Log P: 2.6056986
• 摩尔折射率: 122.8477 cm^3
• 极化性: 45.82808 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.47
• LOG S: -5.24
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6