(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 509230
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1cc(ccc1)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H22FN3O3/c1-14-3-2-4-17(11-14)23-20(26)24-12-18-19(13-24)28-21(27)25(18)10-9-15-5-7-16(22)8-6-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: DFQUWDGNASYXBF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.403764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6353347
• LogD (pH = 7.4): 3.6353343
• Log P: 3.6353347
• 摩尔折射率: 103.3326 cm^3
• 极化性: 38.892822 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4