(3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 488285
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(c2nc3c(c(c2)C)cccc3OC)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C21H21N3O3/c1-13-9-19(23-20-15(13)6-3-7-18(20)27-2)24-11-16(17(12-24)21(25)26)14-5-4-8-22-10-14/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: GSSNORGJAZUCGT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8071918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7058582
• LogD (pH = 7.4): 0.17287605
• Log P: 1.9040978
• 摩尔折射率: 102.2624 cm^3
• 极化性: 40.041378 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.11
• LOG S: -1.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4