2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide

• ChemBase ID: 450565
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(OCC=C)cccc3)CC2)CC1)C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C23H34N2O3/c1-4-15-27-21-8-6-5-7-19(21)17-25-13-11-23(12-14-25)10-9-20(28-23)16-24-22(26)18(2)3/h4-8,18,20H,1,9-17H2,2-3H3,(H,24,26)
• InChIKey: CWOMVOUKQXOXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide
• IUPAC Traditional name: 2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide
• Synonyms: N-({8-[2-(allyloxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.3979 cm^3
• Polarizability: 44.037323 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.672071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18342055
• LogD (pH = 7.4): 1.9240377
• Log P: 3.1041255

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.56