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

• ChemBase ID: 604760
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9823697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20755824
• LogD (pH = 7.4): -1.850337
• Log P: 1.3188686
• Molar Refractivity: 107.8158 cm^3
• Polarizability: 40.766582 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -3.41
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 4