2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 365889
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c24-19-15-17(21(26-19)10-3-4-11-21)20(25)22-12-6-14-23-13-5-8-16-7-1-2-9-18(16)23/h1-2,7,9,17H,3-6,8,10-15H2,(H,22,25)
• InChIKey: VIAJTILSTBLJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.800329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3862798
• LogD (pH = 7.4): 2.6723905
• Log P: 2.677589
• Molar Refractivity: 100.7093 cm^3
• Polarizability: 38.805077 Å^3
• Polar Surface Area: 58.64 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: 2.13
• LOG S: -3.62
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5