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

• ChemBase编号: 519980
• 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(OC)cccc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-26-19-5-3-2-4-16(19)12-23-13-18-20(14-23)27-21(25)24(18)11-10-15-6-8-17(22)9-7-15/h2-9,18,20H,10-14H2,1H3/t18-,20+/m0/s1
• InChIKey: FVIJDMNNQYHLCL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-(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): 2.3570912
• LogD (pH = 7.4): 3.4798787
• Log P: 3.5541217
• 摩尔折射率: 99.9642 cm^3
• 极化性: 38.805115 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: -3.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5