methyl 4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate

• ChemBase ID: 602644
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N1(Cc2c(F)cccc2)CC2(CN(Cc3ccc(C(=O)OC)cc3)CC2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN2O2/c1-29-23(28)20-9-7-19(8-10-20)15-27-14-12-24(18-27)11-4-13-26(17-24)16-21-5-2-3-6-22(21)25/h2-3,5-10H,4,11-18H2,1H3
• InChIKey: LUQDHILYRBXXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate
• Synonyms: methyl 4-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34184903
• LogD (pH = 7.4): 2.341923
• Log P: 4.333077
• Molar Refractivity: 114.2366 cm^3
• Polarizability: 43.994583 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -3.12
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5