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

• ChemBase编号: 481438
• 分子式: C19H21N3O5S
• 平均质量: 403.45214
• 单一同位素质量: 403.12019179
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1sccc1)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)Nc1cccs1
• InChI: InChI=1S/C19H21N3O5S/c1-25-14-6-5-12(8-15(14)26-2)9-22-13-10-21(11-16(13)27-19(22)24)18(23)20-17-4-3-7-28-17/h3-8,13,16H,9-11H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
• InChIKey: XEERMMOLMGALBQ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.700379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3216429
• LogD (pH = 7.4): 2.321439
• Log P: 2.3216455
• 摩尔折射率: 102.5121 cm^3
• 极化性: 39.397255 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: 1.97
• LOG S: -3.79
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3