4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 540553
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c21-17-5-1-2-6-18(17)27-16-12-24(13-16)20(26)15-8-19(25)23(11-15)10-14-4-3-7-22-9-14/h1-7,9,15-16H,8,10-13H2
• InChIKey: MSBRDXHPRDXKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7726483
• LogD (pH = 7.4): 0.84391296
• Log P: 0.8449226
• 摩尔折射率: 95.7816 cm^3
• 极化性: 36.943954 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5