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

• ChemBase ID: 747883
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.123039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08475735
• LogD (pH = 7.4): -1.6078849
• Log P: 1.4765399
• Molar Refractivity: 101.3526 cm^3
• Polarizability: 38.23028 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.27
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3