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

• ChemBase编号: 358961
• 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)Cc2ccncc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c21-17-3-1-2-4-18(17)27-16-12-24(13-16)20(26)15-9-19(25)23(11-15)10-14-5-7-22-8-6-14/h1-8,15-16H,9-13H2
• InChIKey: HTPYSDPWXKONNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73531884
• LogD (pH = 7.4): 0.843303
• Log P: 0.8449226
• 摩尔折射率: 95.7816 cm^3
• 极化性: 36.943707 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