3-amino-1-[(6-acetamidoquinolin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 344005
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C1(C(=O)O)(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)N
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-11(22)19-13-4-5-15-12(8-13)2-3-14(20-15)9-21-7-6-17(18,10-21)16(23)24/h2-5,8H,6-7,9-10,18H2,1H3,(H,19,22)(H,23,24)
• InChIKey: XVMMVSVLPXPYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(6-acetamidoquinolin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(6-acetamidoquinolin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-{[6-(acetylamino)quinolin-2-yl]methyl}-3-aminopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.5716314
• LogD (pH = 7.4): -2.0666595
• Log P: -2.079494
• Molar Refractivity: 89.5036 cm^3
• Polarizability: 35.699337 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.88528705
• H Acceptors: 6
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.09
• LOG S: -5.05
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 3