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

• ChemBase编号: 578065
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H24N4O4/c30-18-10-8-15(9-11-18)12-21-24(32)29-14-17(13-22(29)23(31)27-21)26-25(33)28-20-7-3-5-16-4-1-2-6-19(16)20/h1-11,17,21-22,30H,12-14H2,(H,27,31)(H2,26,28,33)/t17-,21+,22-/m0/s1
• InChIKey: JMNLZKJRKATHKE-WTOYTKOKSA-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-(naphthalen-1-yl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• 别名: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-1-naphthylurea

理论计算性质

JChem

• Acid pKa: 9.487789
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0137873
• LogD (pH = 7.4): 2.0103319
• Log P: 2.0138316
• 摩尔折射率: 122.885 cm^3
• 极化性: 47.893505 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: 2.5
• LOG S: -2.98
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4