(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 724046
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2c(OC)cccc2cc1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-27-20-9-5-8-16-10-11-17(23-21(16)20)12-24-13-18(19(14-24)22(25)26)15-6-3-2-4-7-15/h2-11,18-19H,12-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: HWMAJRHSOOITAT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(8-methoxyquinolin-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2341864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54874194
• LogD (pH = 7.4): 0.5378616
• Log P: 0.54971504
• 摩尔折射率: 102.6565 cm^3
• 极化性: 41.428326 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.2
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5