(2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 755126
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2cccc(c2nc1C)C)N
• InChI: InChI=1S/C18H22N4O2/c1-10-5-4-6-12-7-14(11(2)21-16(10)12)18(24)22-9-13(19)8-15(22)17(23)20-3/h4-7,13,15H,8-9,19H2,1-3H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: JVTPBJGTENHENM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2,8-dimethylquinolin-3-yl)carbonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6197152
• LogD (pH = 7.4): -1.4061509
• Log P: 0.33157557
• Molar Refractivity: 91.549 cm^3
• Polarizability: 36.359463 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.66
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2