9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 338850
• Molecular Formular: C21H28ClFN2O
• Molecular Mass: 378.9112232
• Monoisotopic Mass: 378.18741943
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)Cl)CC2)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cl
• InChI: InChI=1S/C21H28ClFN2O/c22-19-6-5-17(23)13-16(19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)18-3-1-2-4-18/h5-6,13,18H,1-4,7-12,14-15H2
• InChIKey: RDAHHRDKCDCXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-chloro-5-fluorobenzyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7882347
• LogD (pH = 7.4): 3.4715827
• Log P: 3.9006343
• Molar Refractivity: 103.1972 cm^3
• Polarizability: 40.026234 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.04
• LOG S: -5.41
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3