N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 610805
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O2/c1-15-17-6-2-3-7-18(17)22(29)27(25-15)14-21(28)24-12-16-10-11-26(13-16)20-9-5-4-8-19(20)23/h2-9,16H,10-14H2,1H3,(H,24,28)
• InChIKey: VKBCXWXPJSQSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.597953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0716226
• LogD (pH = 7.4): 2.0716438
• Log P: 2.071644
• 摩尔折射率: 109.9807 cm^3
• 极化性: 40.616817 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5