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

• ChemBase编号: 387132
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC=C)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCC=C
• InChI: InChI=1S/C18H23N3O4/c1-3-9-19-17(22)20-11-15-16(12-20)25-18(23)21(15)10-8-13-4-6-14(24-2)7-5-13/h3-7,15-16H,1,8-12H2,2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: KCJVLJPYXXKKND-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5352215
• LogD (pH = 7.4): 1.5352215
• Log P: 1.5352215
• 摩尔折射率: 92.1425 cm^3
• 极化性: 35.684055 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.53
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5