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

• ChemBase编号: 822723
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)C)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC(C)C
• InChI: InChI=1S/C18H25N3O5/c1-11(2)19-17(22)20-9-13-16(10-20)26-18(23)21(13)8-12-5-6-14(24-3)15(7-12)25-4/h5-7,11,13,16H,8-10H2,1-4H3,(H,19,22)/t13-,16+/m0/s1
• InChIKey: NIMPTPJVGDNXPB-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1310221
• LogD (pH = 7.4): 1.1310221
• Log P: 1.1310221
• 摩尔折射率: 93.8554 cm^3
• 极化性: 36.64111 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: 1.72
• LOG S: -3.04
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2