(3S,4R)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 473567
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-28-17-8-7-15-9-16(21(25)23-20(15)10-17)11-24-12-18(19(13-24)22(26)27)14-5-3-2-4-6-14/h2-10,18-19H,11-13H2,1H3,(H,23,25)(H,26,27)/t18-,19+/m0/s1
• InChIKey: AZVMESRQXQMGBB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2055764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1861642
• LogD (pH = 7.4): -0.18622029
• Log P: -0.18496843
• 摩尔折射率: 107.7945 cm^3
• 极化性: 40.620567 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5