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

• ChemBase编号: 382121
• 分子式: C22H22Cl2N4O4
• 平均质量: 477.34048
• 单一同位素质量: 476.10181056
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)Cl)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H22Cl2N4O4/c1-32-15-5-2-12(3-6-15)8-18-21(30)28-11-14(10-19(28)20(29)26-18)25-22(31)27-17-7-4-13(23)9-16(17)24/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,26,29)(H2,25,27,31)/t14-,18-,19-/m0/s1
• InChIKey: VFAKDMKCIZAOOC-JVPBZIDWSA-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-(2,4-dichlorophenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,4-dichlorophenyl)urea
• 别名: N-(2,4-dichlorophenyl)-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: 10.175415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.37833
• LogD (pH = 7.4): 2.377693
• Log P: 2.378338
• 摩尔折射率: 120.5267 cm^3
• 极化性: 46.17762 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: 3.18
• LOG S: -3.78
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4