methyl 5-cyano-6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methylpyridine-3-carboxylate

• ChemBase编号: 776616
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(cc(c(nc1C)NC1CC(=O)N(C1)Cc1cc(F)ccc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O3/c1-12-17(20(27)28-2)7-14(9-22)19(23-12)24-16-8-18(26)25(11-16)10-13-4-3-5-15(21)6-13/h3-7,16H,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: BTRRZUPXOPSCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-{[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]amino}-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 15.459517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9244206
• LogD (pH = 7.4): 1.9245732
• Log P: 1.9245751
• 摩尔折射率: 101.6766 cm^3
• 极化性: 37.60559 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.98
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6