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

• ChemBase编号: 391153
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(F)cccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-26-17-8-6-15(7-9-17)10-11-24-19-13-23(14-20(19)27-21(24)25)12-16-4-2-3-5-18(16)22/h2-9,19-20H,10-14H2,1H3/t19-,20+/m0/s1
• InChIKey: GEKABSDMMQKQLJ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-fluorophenyl)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-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-fluorobenzyl)-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): 2.666989
• LogD (pH = 7.4): 3.5188248
• Log P: 3.5541217
• 摩尔折射率: 99.9642 cm^3
• 极化性: 38.804726 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: 3.98
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5