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

• ChemBase编号: 682028
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cccn1)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H20N6O3/c1-22-11-16(25)23-10-13(9-15(23)17(22)26)21-18(27)20-12-4-2-5-14(8-12)24-7-3-6-19-24/h2-8,13,15H,9-11H2,1H3,(H2,20,21,27)/t13-,15-/m0/s1
• InChIKey: HNJAFKQQKKMGQM-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-[3-(pyrazol-1-yl)phenyl]urea
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.304287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.587733
• LogD (pH = 7.4): -0.5876771
• Log P: -0.5876759
• 摩尔折射率: 98.5994 cm^3
• 极化性: 37.319317 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -0.94
• LOG S: -2.39
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3