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

• ChemBase编号: 575925
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)(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)C
• InChI: InChI=1S/C19H27N3O5/c1-19(2,3)20-17(23)21-10-13-16(11-21)27-18(24)22(13)9-12-6-7-14(25-4)15(8-12)26-5/h6-8,13,16H,9-11H2,1-5H3,(H,20,23)/t13-,16+/m0/s1
• InChIKey: RCTKGNLNRGHAFT-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4115987
• LogD (pH = 7.4): 1.4115988
• Log P: 1.4115988
• 摩尔折射率: 98.4936 cm^3
• 极化性: 38.471962 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: 2.04
• LOG S: -3.76
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3