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

• ChemBase编号: 689382
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCc1ccccc1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-28-18-9-7-16(8-10-18)11-12-25-19-14-24(15-20(19)29-22(25)27)21(26)23-13-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: MSYWUKOEOWKGOJ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5284448
• LogD (pH = 7.4): 2.5284448
• Log P: 2.5284448
• 摩尔折射率: 107.5924 cm^3
• 极化性: 41.81213 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
• Acid pKa: 14.906777

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5