2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 785648
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H18N4O3/c17-15(22)9-3-4-12-11(6-9)14(21)7-10(19-12)8-20-5-1-2-13(20)16(18)23/h3-4,6-7,13H,1-2,5,8H2,(H2,17,22)(H2,18,23)(H,19,21)/t13-/m0/s1
• InChIKey: RBYAYASOWVUCOS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[(2S)-2-(aminocarbonyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.594482
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57169485
• LogD (pH = 7.4): -0.029167848
• Log P: -0.01036145
• 摩尔折射率: 84.2522 cm^3
• 极化性: 33.43375 Å^3
• 极化表面积: 122.54 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: 5
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.12
• 极化表面积: 122.54 Å^2
• 可自由旋转的化学键: 4