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

• ChemBase编号: 421482
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(c(F)ccc1)F)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N2O3/c1-27-16-7-5-14(6-8-16)9-10-25-18-12-24(13-19(18)28-21(25)26)11-15-3-2-4-17(22)20(15)23/h2-8,18-19H,9-13H2,1H3/t18-,19+/m0/s1
• InChIKey: YBEPNLLHNCVSSS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2,3-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(2,3-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2,3-difluorobenzyl)-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): 3.2883246
• LogD (pH = 7.4): 3.688365
• Log P: 3.6968238
• 摩尔折射率: 100.1806 cm^3
• 极化性: 38.515324 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.05
• LOG S: -3.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5