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

• ChemBase编号: 519464
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(F)cccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c1-26-18-8-7-14(9-19(18)27-2)10-24-17-12-23(13-20(17)28-21(24)25)11-15-5-3-4-6-16(15)22/h3-9,17,20H,10-13H2,1-2H3/t17-,20+/m0/s1
• InChIKey: IZPZHMSLBDLNOE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(2-fluorobenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2787755
• LogD (pH = 7.4): 3.0774078
• Log P: 3.1077893
• 摩尔折射率: 101.6724 cm^3
• 极化性: 39.50493 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4