(7S,8aS)-2-methyl-7-[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 656783
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3cc(no3)c3ccccc3)ncc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)n1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-23-12-18(26)25-11-14(9-16(25)20(23)27)24-8-7-21-19(24)17-10-15(22-28-17)13-5-3-2-4-6-13/h2-8,10,14,16H,9,11-12H2,1H3/t14-,16-/m0/s1
• InChIKey: IXGLHCOKZSBZJZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-2-methyl-7-[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-2-methyl-7-[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-2-methyl-7-[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 18.9576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6064424
• LogD (pH = 7.4): 0.6457339
• Log P: 0.6462632
• 摩尔折射率: 110.8381 cm^3
• 极化性: 40.057858 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.25
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3