8-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 699236
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-12-1-2-15-14(7-12)16(23)8-13(21-15)10-22-5-3-18(4-6-22)9-17(24)20-11-18/h1-2,7-8H,3-6,9-11H2,(H,20,24)(H,21,23)
• InChIKey: OUWDNZGBGGFFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(6-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 6-chloro-2-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69413394
• LogD (pH = 7.4): 1.0450226
• Log P: 1.6341826
• Molar Refractivity: 96.5775 cm^3
• Polarizability: 35.802914 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -4.52
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2