2-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 828343
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H20FN3O2/c1-14-18-4-2-3-5-19(18)21(27)25(23-14)13-20(26)24-11-10-16(12-24)15-6-8-17(22)9-7-15/h2-9,16H,10-13H2,1H3
• InChIKey: JYTDDMGDXWGSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.608682
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2243793
• LogD (pH = 7.4): 2.2243793
• Log P: 2.2243793
• 摩尔折射率: 100.9172 cm^3
• 极化性: 37.625267 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3