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

• ChemBase编号: 548306
• 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)Nc1cc(c(cc1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O3/c1-13-3-8-17(9-14(13)2)25-23(31)26-18-11-20-21(29)27-19(22(30)28(20)12-18)10-15-4-6-16(24)7-5-15/h3-9,18-20H,10-12H2,1-2H3,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
• InChIKey: CKEARZKKHQSLHS-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-(3,4-dimethylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• 别名: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3,4-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.360743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9588022
• LogD (pH = 7.4): 2.9583867
• Log P: 2.9588075
• 摩尔折射率: 119.3411 cm^3
• 极化性: 45.21584 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.65
• LOG S: -4.23
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4