4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 818456
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: N1(C(=O)CC(Nc2c(c(ncc2)OC)C#N)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1nccc(c1C#N)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-25-18-15(9-20)16(6-7-21-18)22-14-8-17(24)23(11-14)10-12-2-4-13(19)5-3-12/h2-7,14H,8,10-11H2,1H3,(H,21,22)
• InChIKey: IGAVCXZDLJUKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methoxypyridine-3-carbonitrile
• 别名: 4-{[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]amino}-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.629637
• LogD (pH = 7.4): 1.6320262
• Log P: 1.6320567
• 摩尔折射率: 91.523 cm^3
• 极化性: 33.908722 Å^3
• 极化表面积: 78.25 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: 1
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5