7-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 320133
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C1(=O)N(CC2(O1)CN(Cc1[nH]c3c(c(=O)c1)cc(cc3)Cl)CCC2)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc([nH]2)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H20ClN3O3/c1-21-10-18(25-17(21)24)5-2-6-22(11-18)9-13-8-16(23)14-7-12(19)3-4-15(14)20-13/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,23)
• InChIKey: UOXHIPOPEAQDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(6-chloro-4-oxo-1H-quinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 6-chloro-2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.102351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63707805
• LogD (pH = 7.4): 2.213353
• Log P: 2.5005221
• Molar Refractivity: 97.9588 cm^3
• Polarizability: 36.52271 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.66
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2