(2S,4R)-4-(dimethylamino)-1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 858878
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)nc2c1cc(C)cc2)N(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-5-6-16-14(7-11)15(8-12(2)20-16)18(23)22-10-13(21(3)4)9-17(22)19(24)25/h5-8,13,17H,9-10H2,1-4H3,(H,24,25)/t13-,17+/m1/s1
• InChIKey: UYTDFECGYQPXQW-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.108669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0138602
• LogD (pH = 7.4): -1.0110031
• Log P: -1.0041538
• 摩尔折射率: 94.8994 cm^3
• 极化性: 37.502007 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3