2-(4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 320396
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: N1(CC2(CN(CCCc3ccccc3)CCC2)CC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C26H36N2O2/c29-18-19-30-25-11-9-24(10-12-25)20-28-17-14-26(22-28)13-5-16-27(21-26)15-4-8-23-6-2-1-3-7-23/h1-3,6-7,9-12,29H,4-5,8,13-22H2
• InChIKey: HUPLKWNOORHJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4327829
• LogD (pH = 7.4): 1.0335162
• Log P: 4.072355
• Molar Refractivity: 124.1064 cm^3
• Polarizability: 48.553307 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -3.67
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9