N-(4-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenyl)acetamide

• ChemBase ID: 574785
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: N1(CC2(CN(CCc3ccccc3)CCC2)CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-21(29)26-24-10-8-23(9-11-24)18-28-17-14-25(20-28)13-5-15-27(19-25)16-12-22-6-3-2-4-7-22/h2-4,6-11H,5,12-20H2,1H3,(H,26,29)
• InChIKey: HIXGEQYBXFJUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8198291
• LogD (pH = 7.4): 0.7744138
• Log P: 3.7132695
• Molar Refractivity: 121.6129 cm^3
• Polarizability: 46.617035 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -3.95
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6