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

• ChemBase编号: 653604
• 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)Nc1c(c(Cl)ccc1)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23ClN4O4/c1-12-16(23)3-2-4-17(12)26-22(31)24-14-10-19-20(29)25-18(21(30)27(19)11-14)9-13-5-7-15(28)8-6-13/h2-8,14,18-19,28H,9-11H2,1H3,(H,25,29)(H2,24,26,31)/t14-,18+,19-/m0/s1
• InChIKey: YCJLQNQWEUHHHX-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)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'-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 9.45802
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.141774
• LogD (pH = 7.4): 2.1380992
• Log P: 2.141821
• 摩尔折射率: 116.2808 cm^3
• 极化性: 44.09869 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: 2.27
• LOG S: -2.98
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4