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

• ChemBase编号: 732453
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O3/c1-11(2)19-16(22)20-9-14-15(10-20)24-17(23)21(14)8-7-12-3-5-13(18)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: IKZBBMJVWQTMHV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8777277
• LogD (pH = 7.4): 1.8777279
• Log P: 1.8777279
• 摩尔折射率: 85.9004 cm^3
• 极化性: 33.11646 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: 2.6
• LOG S: -4.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3