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

• ChemBase编号: 699380
• 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(ccc(c1)F)F)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C21H22F2N2O3/c1-27-17-5-2-14(3-6-17)8-9-25-19-12-24(13-20(19)28-21(25)26)11-15-10-16(22)4-7-18(15)23/h2-7,10,19-20H,8-9,11-13H2,1H3/t19-,20+/m0/s1
• InChIKey: ADISATDGVJRCRI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2,5-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-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2,5-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): 3.296706
• LogD (pH = 7.4): 3.6886277
• Log P: 3.6968238
• 摩尔折射率: 100.1806 cm^3
• 极化性: 38.517822 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: 4.12
• LOG S: -3.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5