2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase ID: 795488
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H29N3O/c1-15-7-8-17(18-6-5-10-22-19(15)18)14-24-11-9-16(13-24)12-23-20(25)21(2,3)4/h5-8,10,16H,9,11-14H2,1-4H3,(H,23,25)
• InChIKey: KGNXYKCFYQKUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.817161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14616553
• LogD (pH = 7.4): 1.5751563
• Log P: 3.4728682
• Molar Refractivity: 102.2094 cm^3
• Polarizability: 41.020275 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.7
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5