(3S,4R)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 747883
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H22N2O4/c24-19-15(10-14-8-4-5-9-18(14)22-19)20(25)23-11-16(17(12-23)21(26)27)13-6-2-1-3-7-13/h1-3,6-7,10,16-17H,4-5,8-9,11-12H2,(H,22,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: JXIQKQHUPUGXND-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.123039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08475735
• LogD (pH = 7.4): -1.6078849
• Log P: 1.4765399
• 摩尔折射率: 101.3526 cm^3
• 极化性: 38.23028 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3