1-{4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 396754
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H32N2O2/c1-21(29)23-10-12-24(13-11-23)25(30)28-18-15-26(20-28)14-6-17-27(19-26)16-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-13H,5-6,9,14-20H2,1H3
• InChIKey: GLHGJFJZZXYWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethanone
• Synonyms: 1-(4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865086
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47565028
• LogD (pH = 7.4): 1.8326315
• Log P: 3.834371
• Molar Refractivity: 122.0828 cm^3
• Polarizability: 46.75371 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.8
• LOG S: -4.79
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6