2-methoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 566512
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(C2)c2ccc(cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-13-6-8-16(9-7-13)24-12-15(11-19(24)25)22-20(26)17-10-14-4-3-5-18(14)23-21(17)27-2/h6-10,15H,3-5,11-12H2,1-2H3,(H,22,26)
• InChIKey: AAKHMMZOSGQTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.562761
• LogD (pH = 7.4): 2.563298
• Log P: 2.5633051
• 摩尔折射率: 102.0299 cm^3
• 极化性: 38.63237 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4