2-cyclopentyl-9-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 464452
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(n3cncc3)cc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C24H32N4O/c29-23-9-10-24(18-28(23)22-3-1-2-4-22)11-14-26(15-12-24)17-20-5-7-21(8-6-20)27-16-13-25-19-27/h5-8,13,16,19,22H,1-4,9-12,14-15,17-18H2
• InChIKey: OARDJGKRRNSEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-{[4-(imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-[4-(1H-imidazol-1-yl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.81840825
• LogD (pH = 7.4): 1.1200035
• Log P: 2.9170523
• Molar Refractivity: 126.1244 cm^3
• Polarizability: 45.59881 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: 3.21
• LOG S: -4.8
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4