(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 698174
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(O)c2c(n1)cccc2)NC(=O)CO
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(27)16-7-12(22-18(26)11-24)9-23(16)10-13-8-17(25)14-5-3-4-6-15(14)21-13/h3-6,8,12,16,24H,2,7,9-11H2,1H3,(H,20,27)(H,21,25)(H,22,26)/t12-,16-/m0/s1
• InChIKey: ZUWZHWYSMQCEKG-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(glycoloylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.021231
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.7293975
• LogD (pH = 7.4): -0.53777975
• Log P: -0.5334986
• 摩尔折射率: 98.9405 cm^3
• 极化性: 39.79815 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.23
• LOG S: -3.03
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6