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

• ChemBase编号: 357178
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O3/c1-2-14-5-9-17(10-6-14)25-23(31)26-18-12-20-21(29)27-19(22(30)28(20)13-18)11-15-3-7-16(24)8-4-15/h3-10,18-20H,2,11-13H2,1H3,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
• InChIKey: WETCMRXVIDRZMJ-UFYCRDLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.34449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8899493
• LogD (pH = 7.4): 2.8895178
• Log P: 2.8899548
• 摩尔折射率: 118.9009 cm^3
• 极化性: 45.290203 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: 3.73
• LOG S: -4.18
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4