3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea

• ChemBase编号: 432347
• 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(Cl)cccc1Cl)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H22Cl2N4O4/c1-32-14-7-5-12(6-8-14)9-17-21(30)28-11-13(10-18(28)20(29)26-17)25-22(31)27-19-15(23)3-2-4-16(19)24/h2-8,13,17-18H,9-11H2,1H3,(H,26,29)(H2,25,27,31)/t13-,17-,18-/m0/s1
• InChIKey: JMLZHIREAVBPFZ-KKXDTOCCSA-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-(2,6-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-(2,6-dichlorophenyl)urea
• 别名: N-(2,6-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: 9.664374
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3783119
• LogD (pH = 7.4): 2.3762476
• Log P: 2.378338
• 摩尔折射率: 120.5267 cm^3
• 极化性: 46.193142 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: 2.62
• LOG S: -3.45
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4