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

• ChemBase编号: 496821
• 分子式: C21H20Cl2N4O4
• 平均质量: 463.3139
• 单一同位素质量: 462.0861605
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)Cl)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H20Cl2N4O4/c22-12-3-6-16(15(23)8-12)26-21(31)24-13-9-18-19(29)25-17(20(30)27(18)10-13)7-11-1-4-14(28)5-2-11/h1-6,8,13,17-18,28H,7,9-10H2,(H,25,29)(H2,24,26,31)/t13-,17-,18-/m0/s1
• InChIKey: PGJHAYYDBBZLDN-KKXDTOCCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 9.40936
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.232392
• LogD (pH = 7.4): 2.2283247
• Log P: 2.232444
• 摩尔折射率: 116.0444 cm^3
• 极化性: 44.28249 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: 2.6
• LOG S: -3.6
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4