(3aS,6aR)-5-cyclobutanecarbonyl-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 652940
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)C1CCC1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N2O4/c1-24-15-7-5-13(6-8-15)9-10-21-16-11-20(12-17(16)25-19(21)23)18(22)14-3-2-4-14/h5-8,14,16-17H,2-4,9-12H2,1H3/t16-,17+/m0/s1
• InChIKey: JLXRAGIVKSQKKE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-cyclobutanecarbonyl-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-cyclobutanecarbonyl-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(cyclobutylcarbonyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1382058
• LogD (pH = 7.4): 2.138206
• Log P: 2.138206
• 摩尔折射率: 91.4066 cm^3
• 极化性: 35.895752 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5