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

• ChemBase编号: 826165
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCCC)C2)Cc1c(OC)cccc1
• Canonical SMILES: CCCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O4/c1-3-8-18-16(21)19-10-13-15(11-19)24-17(22)20(13)9-12-6-4-5-7-14(12)23-2/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: DHGLAVSCJGAWFX-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.865126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3946407
• LogD (pH = 7.4): 1.3946408
• Log P: 1.3946408
• 摩尔折射率: 87.4974 cm^3
• 极化性: 34.09571 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2