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

• ChemBase编号: 581371
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N4O4/c1-13-3-6-16(9-14(13)2)24-23(31)25-17-11-20-21(29)26-19(22(30)27(20)12-17)10-15-4-7-18(28)8-5-15/h3-9,17,19-20,28H,10-12H2,1-2H3,(H,26,29)(H2,24,25,31)/t17-,19-,20-/m0/s1
• InChIKey: REVJQXNXMJGITC-IHPCNDPISA-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-(3,4-dimethylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• 别名: N-(3,4-dimethylphenyl)-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: 9.485419
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0511532
• LogD (pH = 7.4): 2.0476809
• Log P: 2.0511975
• 摩尔折射率: 116.5172 cm^3
• 极化性: 43.94935 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: -3.23
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4