3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 839454
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CC(C(=O)O)(CC1)N)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCC(C1)(N)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-2-3-15-11-16(12-23-5-4-20(21,13-23)19(25)26)18(22-17(15)10-14)24-6-8-27-9-7-24/h2-3,10-11H,4-9,12-13,21H2,1H3,(H,25,26)
• InChIKey: FOZCKPIQJJWFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3617865
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.62243694
• LogD (pH = 7.4): -0.44746205
• Log P: -0.44733468
• Molar Refractivity: 104.0206 cm^3
• Polarizability: 41.046185 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -3.85
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4