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

• ChemBase编号: 771989
• 分子式: C23H25ClN4O4
• 平均质量: 456.922
• 单一同位素质量: 456.15643298
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C23H25ClN4O4/c1-13-17(24)4-3-5-18(13)27-23(31)25-15-11-20-21(29)26-19(22(30)28(20)12-15)10-14-6-8-16(32-2)9-7-14/h3-9,15,19-20H,10-12H2,1-2H3,(H,26,29)(H2,25,27,31)/t15-,19-,20-/m0/s1
• InChIKey: PZKQJDUHBXNTFU-YSSFQJQWSA-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-(3-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.50578
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2877111
• LogD (pH = 7.4): 2.2874134
• Log P: 2.287715
• 摩尔折射率: 120.7631 cm^3
• 极化性: 45.999584 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -3.48
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4