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

• ChemBase编号: 400517
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cnc1C)C)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C20H24N4O3/c1-13-10-21-14(2)19(22-13)23-11-17-18(12-23)27-20(25)24(17)9-8-15-4-6-16(26-3)7-5-15/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: RIZBJUPRGWNZFW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3,6-dimethyl-2-pyrazinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.999511
• LogD (pH = 7.4): 1.9999149
• Log P: 1.99992
• 摩尔折射率: 100.8164 cm^3
• 极化性: 38.670147 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4