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

• ChemBase编号: 772213
• 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)NCc1ccccc1)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H22FN3O3/c22-17-8-6-15(7-9-17)10-11-25-18-13-24(14-19(18)28-21(25)27)20(26)23-12-16-4-2-1-3-5-16/h1-9,18-19H,10-14H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: SPZGDLWRTNKVPK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8438835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8288178
• LogD (pH = 7.4): 2.8288178
• Log P: 2.8288178
• 摩尔折射率: 101.3456 cm^3
• 极化性: 38.97679 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5