8-[(2-butyl-1H-imidazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 567878
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC(C(=O)N2)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-3-9-20-23-15-18(24-20)16-26-12-10-22(11-13-26)14-19(21(27)25-22)17-7-5-4-6-8-17/h4-8,15,19H,2-3,9-14,16H2,1H3,(H,23,24)(H,25,27)
• InChIKey: FSPPMDHOSFFJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6072468
• LogD (pH = 7.4): 2.1185675
• Log P: 2.4479687
• Molar Refractivity: 107.5829 cm^3
• Polarizability: 41.87684 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.95
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6