(2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide

• ChemBase编号: 619201
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)[C@H]1NCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H21N3O2/c26-20-9-3-6-16-11-13-17(24-21(16)20)12-10-15-5-1-2-7-18(15)25-22(27)19-8-4-14-23-19/h1-3,5-7,9-13,19,23,26H,4,8,14H2,(H,25,27)/b12-10+/t19-/m0/s1
• InChIKey: RVOIWHOSDAHPBC-RDELFYGPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide
• 别名: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.084684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5811503
• LogD (pH = 7.4): 1.7610929
• Log P: 3.0486727
• 摩尔折射率: 107.2515 cm^3
• 极化性: 41.97789 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 3.49
• LOG S: -4.22
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4