3-(2-methoxyphenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide

• ChemBase ID: 859317
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C12(OCC(NC(=O)CCc3c(OC)cccc3)C1)CCNCC2
• Canonical SMILES: COc1ccccc1CCC(=O)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C18H26N2O3/c1-22-16-5-3-2-4-14(16)6-7-17(21)20-15-12-18(23-13-15)8-10-19-11-9-18/h2-5,15,19H,6-13H2,1H3,(H,20,21)
• InChIKey: ZRKGTDHMVXNERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-1-oxa-8-azaspiro[4.5]dec-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.435877
• LogD (pH = 7.4): -1.7372676
• Log P: 0.78337824
• Molar Refractivity: 88.8048 cm^3
• Polarizability: 35.071907 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.36
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5