1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine

• ChemBase编号: 858886
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O/c1-26-22-9-4-17(14-19(22)16-24-11-2-3-12-24)15-25-13-10-21(25)18-5-7-20(23)8-6-18/h4-9,14,21H,2-3,10-13,15-16H2,1H3
• InChIKey: OEFZVTOBNCKUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine
• 别名: 1-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxybenzyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47428444
• LogD (pH = 7.4): 2.5521452
• Log P: 3.9195426
• 摩尔折射率: 104.5432 cm^3
• 极化性: 40.252857 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.22
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6