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

• ChemBase ID: 844925
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O3/c1-9-4-5-14-13(6-9)16(10(2)11(3)20-14)17(22)21-12-7-15(18(23)24)19-8-12/h4-6,12,15,19H,7-8H2,1-3H3,(H,21,22)(H,23,24)/t12-,15+/m1/s1
• InChIKey: IFJGVVDKVQTXSC-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3965425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8473607
• LogD (pH = 7.4): -0.83481956
• Log P: -0.8348545
• Molar Refractivity: 89.7492 cm^3
• Polarizability: 35.58348 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: 1.52
• LOG S: -4.96
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3