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

• ChemBase编号: 604760
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H24N2O5/c1-29-19-9-5-3-7-14(19)16-11-24(12-17(16)22(27)28)21(26)15-10-13-6-2-4-8-18(13)23-20(15)25/h3,5,7,9-10,16-17H,2,4,6,8,11-12H2,1H3,(H,23,25)(H,27,28)/t16-,17+/m0/s1
• InChIKey: LAINFHROBXDRED-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9823697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20755824
• LogD (pH = 7.4): -1.850337
• Log P: 1.3188686
• 摩尔折射率: 107.8158 cm^3
• 极化性: 40.766582 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 1.55
• LOG S: -3.41
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4