3-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid

• ChemBase ID: 860199
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(NC(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)(C(=O)O)CCNC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC1(CCNC1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-10-6-11(2)15-13(7-10)14(8-12(3)20-15)16(22)21-18(17(23)24)4-5-19-9-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SKNATLFUCFFWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2,6,8-trimethylquinoline-4-amido)pyrrolidine-3-carboxylic acid
• Synonyms: 3-{[(2,6,8-trimethyl-4-quinolinyl)carbonyl]amino}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8382607
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82457685
• LogD (pH = 7.4): -0.8186723
• Log P: -0.81850505
• Molar Refractivity: 90.0437 cm^3
• Polarizability: 35.58417 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