(2S,4R)-4-(dimethylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 693128
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cc(O)c2c(n1)cccc2)N(C)C
• InChI: InChI=1S/C17H21N3O3/c1-19(2)12-8-15(17(22)23)20(10-12)9-11-7-16(21)13-5-3-4-6-14(13)18-11/h3-7,12,15H,8-10H2,1-2H3,(H,18,21)(H,22,23)/t12-,15+/m1/s1
• InChIKey: HEOHLYWNFRZARS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 4.0579567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2361121
• LogD (pH = 7.4): -1.2269682
• Log P: -1.2249734
• 摩尔折射率: 86.3963 cm^3
• 极化性: 35.108162 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.8
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4