N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 761866
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CC(CNC(=O)c2cc3CCCc3[nH]c2=O)c2c(N1C)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-23-17-8-3-2-6-14(17)13(10-18(23)24)11-21-19(25)15-9-12-5-4-7-16(12)22-20(15)26/h2-3,6,8-9,13H,4-5,7,10-11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: NPORIEQSSXGUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35262358
• LogD (pH = 7.4): 0.3525202
• Log P: 0.3526251
• 摩尔折射率: 99.1022 cm^3
• 极化性: 37.06304 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3