2-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 791466
• Molecular Formular: C21H29FN2O
• Molecular Mass: 344.4661632
• Monoisotopic Mass: 344.22639178
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1(CCCC1)c1ccccc1F)CCNCC2
• InChI: InChI=1S/C21H29FN2O/c22-18-6-2-1-5-17(18)21(8-3-4-9-21)16-24-15-20(10-7-19(24)25)11-13-23-14-12-20/h1-2,5-6,23H,3-4,7-16H2
• InChIKey: IYYUBHMEJAYOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20411722
• LogD (pH = 7.4): 0.48325372
• Log P: 3.0158863
• Molar Refractivity: 97.709 cm^3
• Polarizability: 38.14709 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -4.92
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3