methyl 5-cyano-2-methyl-6-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 676369
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C18H22N4O3/c1-12-15(18(24)25-2)9-13(10-19)17(20-12)21-7-3-5-14(11-21)22-8-4-6-16(22)23/h9,14H,3-8,11H2,1-2H3
• InChIKey: JTWZEGCEOCZRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3870151
• LogD (pH = 7.4): 1.3871231
• Log P: 1.3871244
• 摩尔折射率: 93.3784 cm^3
• 极化性: 34.962036 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.43
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4