5-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 550096
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1c[nH]c(=O)cc1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H19N3O5/c1-26-15-5-3-2-4-13(15)9-22-14-10-21(11-16(14)27-19(22)25)18(24)12-6-7-17(23)20-8-12/h2-8,14,16H,9-11H2,1H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: XXVUDMWQYCKUHO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-1H-pyridin-2-one
• 别名: (3aS*,6aR*)-3-(2-methoxybenzyl)-5-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 10.587117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30043754
• LogD (pH = 7.4): 0.3001914
• Log P: 0.30044138
• 摩尔折射率: 96.0522 cm^3
• 极化性: 36.66618 Å^3
• 极化表面积: 88.18 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: 1
• Log P: -0.52
• LOG S: -2.76
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 4