ethyl 2-{[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]amino}acetate

• ChemBase编号: 759922
• 分子式: C18H22FN3O5
• 平均质量: 379.3827832
• 单一同位素质量: 379.15434904
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC(=O)OCC)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O5/c1-2-26-16(23)9-20-17(24)21-10-14-15(11-21)27-18(25)22(14)8-7-12-3-5-13(19)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: NYFRCQUUKUORPQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbonylamino]acetate
• 别名: ethyl [({(3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}carbonyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 14.442905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0850302
• LogD (pH = 7.4): 1.0850301
• Log P: 1.0850302
• 摩尔折射率: 92.3353 cm^3
• 极化性: 35.824 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.55
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5