1-{2-[(4-acetylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one

• ChemBase ID: 507226
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCOC)CC2(CN(Cc3ccc(C(=O)C)cc3)CC2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC2(C1)CCN(C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H30N2O3/c1-17(24)19-6-4-18(5-7-19)14-22-12-10-21(15-22)9-3-11-23(16-21)20(25)8-13-26-2/h4-7H,3,8-16H2,1-2H3
• InChIKey: SJSQTXQCRUNPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-acetylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• IUPAC Traditional name: 1-{2-[(4-acetylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• Synonyms: 1-(4-{[7-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2060038
• LogD (pH = 7.4): 0.56297743
• Log P: 1.309858
• Molar Refractivity: 103.2091 cm^3
• Polarizability: 39.968113 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.13
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6