1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 778113
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(=O)CC(C1)NCc1n(c2ncccc2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-17-8-6-16(7-9-17)14-25-15-18(12-21(25)27)24-13-19-4-3-11-26(19)20-5-1-2-10-23-20/h1-11,18,24H,12-15H2
• InChIKey: KLCBNXHVCMLKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-({[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31246418
• LogD (pH = 7.4): 2.0425854
• Log P: 2.9007223
• 摩尔折射率: 112.0223 cm^3
• 极化性: 39.034542 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6