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

• ChemBase编号: 788342
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)NCC=C)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCC=C
• InChI: InChI=1S/C19H25N3O4/c1-3-10-20-18(23)21-12-16-17(13-21)26-19(24)22(16)11-4-5-14-6-8-15(25-2)9-7-14/h3,6-9,16-17H,1,4-5,10-13H2,2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: QBTPVRNYSYBKCR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9797901
• LogD (pH = 7.4): 1.9797901
• Log P: 1.9797901
• 摩尔折射率: 96.7435 cm^3
• 极化性: 37.518925 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.93
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6