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

• ChemBase编号: 727682
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H23N3O5/c1-4-18-16(21)19-9-12-15(10-19)25-17(22)20(12)8-11-5-6-13(23-2)14(7-11)24-3/h5-7,12,15H,4,8-10H2,1-3H3,(H,18,21)/t12-,15+/m0/s1
• InChIKey: ANTYRVHYUUMXKZ-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7144471
• LogD (pH = 7.4): 0.7144471
• Log P: 0.71444714
• 摩尔折射率: 89.4366 cm^3
• 极化性: 34.811653 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.74
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2