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

• ChemBase编号: 455023
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc(cc1)F)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-26-18-5-3-2-4-14(18)10-24-17-11-23(12-19(17)27-20(24)25)9-13-6-7-15(21)8-16(13)22/h2-8,17,19H,9-12H2,1H3/t17-,19+/m0/s1
• InChIKey: OMCDIKBBZOKJFM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-3-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-3-[(2-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2,4-difluorobenzyl)-3-(2-methoxybenzyl)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): 3.060452
• LogD (pH = 7.4): 3.401503
• Log P: 3.4081626
• 摩尔折射率: 95.4256 cm^3
• 极化性: 36.686253 Å^3
• 极化表面积: 42.01 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: 3.73
• LOG S: -2.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4