N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 191748
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C17H25N3O3/c1-2-20-9-5-6-11(20)10-18-16(22)14-15(21)12-7-3-4-8-13(12)19-17(14)23/h11H,2-10H2,1H3,(H,18,22)(H2,19,21,23)
• InChIKey: PYGKQVPPAUWISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164247658
• PubChem CID: 54679449

理论计算性质

• Acid pKa: 7.916391
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6850102
• LogD (pH = 7.4): -1.1149274
• Log P: -0.7742314
• 摩尔折射率: 90.1336 cm^3
• 极化性: 33.951805 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds