8-[(4-acetylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 523138
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C(=O)C)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2)C(=O)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-17(25)19-6-4-18(5-7-19)14-22-11-2-9-21(15-22)10-8-20(26)23(16-21)12-3-13-24/h4-7,24H,2-3,8-16H2,1H3
• InChIKey: IDBRQLPYPSBNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-acetylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(4-acetylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-acetylbenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.542358
• LogD (pH = 7.4): 0.21637616
• Log P: 0.88259864
• Molar Refractivity: 103.1693 cm^3
• Polarizability: 39.895523 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.77
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6