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

• ChemBase编号: 632038
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3/c1-2-18-15(21)19-9-13-14(10-19)23-16(22)20(13)8-7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: UADQDFGZYARIRC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N-ethyl-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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-ethyl-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: 14.968088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4611528
• LogD (pH = 7.4): 1.4611528
• Log P: 1.4611528
• 摩尔折射率: 81.4816 cm^3
• 极化性: 31.289667 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: 2.37
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3