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

• ChemBase编号: 539248
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)CSCc1ccccc1
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-2-16-9-6-10-18(11-16)25-24(31)26-19-12-21-22(29)27-20(23(30)28(21)13-19)15-32-14-17-7-4-3-5-8-17/h3-11,19-21H,2,12-15H2,1H3,(H,27,29)(H2,25,26,31)/t19-,20-,21-/m0/s1
• InChIKey: UEXVHQBVKPFWMX-ACRUOGEOSA-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-(3-ethylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-ethylphenyl)urea
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(3-ethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.959945
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6858387
• LogD (pH = 7.4): 2.685734
• Log P: 2.6858401
• 摩尔折射率: 126.5162 cm^3
• 极化性: 48.305225 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: 3.97
• LOG S: -4.72
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6