9-(2-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 682502
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c22-18-4-2-1-3-17(18)20(28)25-11-8-21(9-12-25)7-5-19(27)26(14-21)10-6-16-13-23-15-24-16/h1-4,13,15H,5-12,14H2,(H,23,24)
• InChIKey: HXCUONSVONXQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4339505
• LogD (pH = 7.4): 1.1709654
• Log P: 1.2229712
• Molar Refractivity: 104.0529 cm^3
• Polarizability: 39.276783 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -3.38
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4