(7S,8aS)-2-methyl-7-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 852267
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(ncc1)c1cc(n3nccc3)ccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20N6O2/c1-23-13-18(27)25-12-16(11-17(25)20(23)28)24-9-7-21-19(24)14-4-2-5-15(10-14)26-8-3-6-22-26/h2-10,16-17H,11-13H2,1H3/t16-,17-/m0/s1
• InChIKey: LVIVKUHFSQRREH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-2-methyl-7-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-2-methyl-7-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-2-methyl-7-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 18.957626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14742011
• LogD (pH = 7.4): 0.3958156
• Log P: 0.41445947
• 摩尔折射率: 113.1161 cm^3
• 极化性: 40.17709 Å^3
• 极化表面积: 76.26 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: 0
• Log P: -0.55
• LOG S: -2.79
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3