(2S,4S)-1-methyl-4-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid

• ChemBase ID: 410369
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(C(=O)N[C@H]3C[C@H](N(C3)C)C(=O)O)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-10-5-11(2)17-14(6-10)15(7-12(3)20-17)18(23)21-13-8-16(19(24)25)22(4)9-13/h5-7,13,16H,8-9H2,1-4H3,(H,21,23)(H,24,25)/t13-,16-/m0/s1
• InChIKey: VWOIUPQDHOXTSC-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-methyl-4-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-methyl-4-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-1-methyl-4-{[(2,6,8-trimethyl-4-quinolinyl)carbonyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1744596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71252346
• LogD (pH = 7.4): -0.724642
• Log P: -0.7099516
• Molar Refractivity: 95.0439 cm^3
• Polarizability: 37.425148 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -5.19
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3