2-cyclopropyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 616072
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(n3cncc3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H28N4O/c27-21-8-10-22(16-26(21)20-6-7-20)9-1-12-24(15-22)14-18-2-4-19(5-3-18)25-13-11-23-17-25/h2-5,11,13,17,20H,1,6-10,12,14-16H2
• InChIKey: NTSVFFGXTNJBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-{[4-(imidazol-1-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[4-(1H-imidazol-1-yl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4589684
• LogD (pH = 7.4): 0.57679456
• Log P: 2.1838224
• Molar Refractivity: 116.7684 cm^3
• Polarizability: 41.909565 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -3.75
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4