1-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 482032
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H21FN2O2/c1-14-5-4-8-19(24)22(14)12-10-18(23)21-11-9-15(13-21)16-6-2-3-7-17(16)20/h2-8,15H,9-13H2,1H3
• InChIKey: DVKVZAQUWPBICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[3-(2-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8452923
• LogD (pH = 7.4): 1.8452924
• Log P: 1.8452924
• 摩尔折射率: 93.4847 cm^3
• 极化性: 34.40874 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.57
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4