1-methyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 435618
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C17H21N3O2/c1-20-15-7-3-2-5-12(15)11-14(17(20)22)16(21)19-10-8-13-6-4-9-18-13/h2-3,5,7,11,13,18H,4,6,8-10H2,1H3,(H,19,21)/t13-/m0/s1
• InChIKey: DFGMUQISLAKYGJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}quinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.273305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6143823
• LogD (pH = 7.4): -2.5208163
• Log P: 0.6263058
• 摩尔折射率: 85.9893 cm^3
• 极化性: 32.886436 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.04
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4