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

• ChemBase编号: 539641
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H22N4O4/c26-16-8-6-13(7-9-16)10-17-20(28)25-12-15(11-18(25)19(27)24-17)23-21(29)22-14-4-2-1-3-5-14/h1-9,15,17-18,26H,10-12H2,(H,24,27)(H2,22,23,29)/t15-,17+,18-/m0/s1
• InChIKey: ROQLKODAFJWBSP-JQHSSLGASA-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-phenylurea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylurea
• 别名: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 9.4840765
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0243102
• LogD (pH = 7.4): 1.0208282
• Log P: 1.0243548
• 摩尔折射率: 106.4348 cm^3
• 极化性: 40.42984 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: 1.32
• LOG S: -2.07
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4