2-{[9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase ID: 342927
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1c(C#N)cccc1)CC2)c1occc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C22H25N3O2/c23-16-18-4-1-2-5-19(18)17-24-11-7-22(8-12-24)9-13-25(14-10-22)21(26)20-6-3-15-27-20/h1-6,15H,7-14,17H2
• InChIKey: GQKNALFINZRGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• Synonyms: 2-{[9-(2-furoyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.008383708
• LogD (pH = 7.4): 1.7652702
• Log P: 2.5925903
• Molar Refractivity: 105.3455 cm^3
• Polarizability: 39.93698 Å^3
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -4.07
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 3