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

• ChemBase编号: 406380
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C17H22N4O3/c1-9-4-5-12(6-10(9)2)19-17(24)20-13-7-14-15(22)18-11(3)16(23)21(14)8-13/h4-6,11,13-14H,7-8H2,1-3H3,(H,18,22)(H2,19,20,24)/t11-,13+,14+/m1/s1
• InChIKey: XQAIGWQGQZOPGM-XBFCOCLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.031002
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6984354
• LogD (pH = 7.4): 0.69834656
• Log P: 0.69843656
• 摩尔折射率: 89.9173 cm^3
• 极化性: 33.769234 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -1.76
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2