3-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid

• ChemBase ID: 474123
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1(C(=O)O)CCNC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1(CNCC1)C(=O)O)c(c(n2)C)C
• InChI: InChI=1S/C18H21N3O3/c1-10-4-5-14-13(8-10)15(11(2)12(3)20-14)16(22)21-18(17(23)24)6-7-19-9-18/h4-5,8,19H,6-7,9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SPLPOYUVUVHSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid
• Synonyms: 3-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8802254
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8320394
• LogD (pH = 7.4): -0.8187683
• Log P: -0.8187461
• Molar Refractivity: 90.0437 cm^3
• Polarizability: 35.583435 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.04
• LOG S: -3.33
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3