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

• ChemBase编号: 769338
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC(=O)OCC)C2)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O6/c1-3-27-17(23)10-20-18(24)21-11-15-16(12-21)28-19(25)22(15)9-8-13-4-6-14(26-2)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: WNIYDUOJDWEMJE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(3aS,6aR)-3-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbonylamino]acetate
• 别名: ethyl [({(3aS*,6aR*)-3-[2-(4-methoxyphenyl)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: 14.50603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78465694
• LogD (pH = 7.4): 0.78465694
• Log P: 0.78465694
• 摩尔折射率: 98.5821 cm^3
• 极化性: 38.61246 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5