N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 386181
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(Cc2cc3c(nccc3)cc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O2/c1-16(25)23-14-19-6-7-21(26-19)8-11-24(12-9-21)15-17-4-5-20-18(13-17)3-2-10-22-20/h2-5,10,13,19H,6-9,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: HKJNULNDAVHHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: N-{[8-(6-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.756767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4661702
• LogD (pH = 7.4): 0.31575578
• Log P: 1.4446794
• Molar Refractivity: 101.4919 cm^3
• Polarizability: 41.022953 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.56
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4