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

• ChemBase编号: 837762
• 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(cc(cc1)Cl)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23ClN4O4/c1-12-8-14(23)4-7-17(12)26-22(31)24-15-10-19-20(29)25-18(21(30)27(19)11-15)9-13-2-5-16(28)6-3-13/h2-8,15,18-19,28H,9-11H2,1H3,(H,25,29)(H2,24,26,31)/t15-,18+,19-/m0/s1
• InChIKey: IXSRRFXCZXQBSL-IPELMVKDSA-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-(4-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-(4-chloro-2-methylphenyl)urea
• 别名: N-(4-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: 9.4778185
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1417756
• LogD (pH = 7.4): 2.1382484
• Log P: 2.141821
• 摩尔折射率: 116.2808 cm^3
• 极化性: 44.095646 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: -3.12
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4