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

• ChemBase编号: 471657
• 分子式: C22H23ClN4O4
• 平均质量: 442.89542
• 单一同位素质量: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)Cl)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23ClN4O4/c1-12-2-5-14(9-17(12)23)24-22(31)25-15-10-19-20(29)26-18(21(30)27(19)11-15)8-13-3-6-16(28)7-4-13/h2-7,9,15,18-19,28H,8,10-11H2,1H3,(H,26,29)(H2,24,25,31)/t15-,18-,19-/m0/s1
• InChIKey: ARJQIFUNSMXWNI-SNRMKQJTSA-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-(3-chloro-4-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-4-methylphenyl)urea
• 别名: N-(3-chloro-4-methylphenyl)-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: 9.463716
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1417744
• LogD (pH = 7.4): 2.1381428
• Log P: 2.141821
• 摩尔折射率: 116.2808 cm^3
• 极化性: 44.098213 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: 2.83
• LOG S: -3.42
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4