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

• ChemBase编号: 788857
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H22N4O4/c1-9-3-4-11(5-10(9)2)18-17(25)19-12-6-14-15(23)20-13(8-22)16(24)21(14)7-12/h3-5,12-14,22H,6-8H2,1-2H3,(H,20,23)(H2,18,19,25)/t12-,13+,14-/m0/s1
• InChIKey: GHYOZSUEIOYIPA-MJBXVCDLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• 别名: N-(3,4-dimethylphenyl)-N'-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.582541
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.34847662
• LogD (pH = 7.4): -0.3487261
• Log P: -0.34847343
• 摩尔折射率: 91.461 cm^3
• 极化性: 34.4299 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.57
• LOG S: -1.44
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3