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

• ChemBase编号: 464466
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)[C@@H](O)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@@H](O)C
• InChI: InChI=1S/C18H24N4O4/c1-9-4-5-12(6-10(9)2)19-18(26)20-13-7-14-16(24)21-15(11(3)23)17(25)22(14)8-13/h4-6,11,13-15,23H,7-8H2,1-3H3,(H,21,24)(H2,19,20,26)/t11-,13-,14-,15+/m0/s1
• InChIKey: MLSBRICGJAJVBH-CYUUQNCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.621623
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.06809868
• LogD (pH = 7.4): 0.06787068
• Log P: 0.06810159
• 摩尔折射率: 95.8798 cm^3
• 极化性: 36.259335 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: 0.88
• LOG S: -1.73
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3