(8aS)-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 592812
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1nc(oc1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc(c(o1)C)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C19H21N3O4/c1-12-15(20-18(26-12)13-5-3-6-14(9-13)25-2)10-21-11-17(23)22-8-4-7-16(22)19(21)24/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3/t16-/m0/s1
• InChIKey: AJVUHUVDUOECRS-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.224243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66903186
• LogD (pH = 7.4): 0.66903603
• Log P: 0.6690361
• 摩尔折射率: 104.201 cm^3
• 极化性: 36.587975 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4