9-({2-[3-(dimethylamino)propoxy]phenyl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 493529
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C12(CCN(Cc3c(OCCCN(C)C)cccc3)CC1)OCCCC2O
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C21H34N2O3/c1-22(2)12-6-15-25-19-8-4-3-7-18(19)17-23-13-10-21(11-14-23)20(24)9-5-16-26-21/h3-4,7-8,20,24H,5-6,9-17H2,1-2H3
• InChIKey: TWFYETLZRGJVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({2-[3-(dimethylamino)propoxy]phenyl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-({2-[3-(dimethylamino)propoxy]phenyl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{2-[3-(dimethylamino)propoxy]benzyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4193115
• LogD (pH = 7.4): -1.1889168
• Log P: 1.4959929
• Molar Refractivity: 105.817 cm^3
• Polarizability: 41.53319 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -3.62
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7