4-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}benzonitrile

• ChemBase ID: 569311
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C#N)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2)C#N)CCC1=O
• InChI: InChI=1S/C20H27N3O2/c21-13-17-3-5-18(6-4-17)14-22-10-1-8-20(15-22)9-7-19(25)23(16-20)11-2-12-24/h3-6,24H,1-2,7-12,14-16H2
• InChIKey: SNACLFIEFBPFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}benzonitrile
• Synonyms: 4-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6892428
• LogD (pH = 7.4): 0.06304411
• Log P: 1.1810473
• Molar Refractivity: 98.4881 cm^3
• Polarizability: 37.991035 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.9
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 5