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

• ChemBase编号: 386264
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cnc1C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C19H21FN4O2/c1-12-9-21-13(2)18(22-12)23-10-16-17(11-23)26-19(25)24(16)8-7-14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZIGFKPKKQWCMES-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3,6-dimethyl-2-pyrazinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.299884
• LogD (pH = 7.4): 2.300288
• Log P: 2.3002932
• 摩尔折射率: 94.5696 cm^3
• 极化性: 35.84151 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4