methyl 5-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase ID: 848959
• Molecular Formular: C21H29FN2O3
• Molecular Mass: 376.4649632
• Monoisotopic Mass: 376.21622102
• SMILES: N1(C(=O)CCCC(=O)OC)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c1-27-20(26)9-4-8-19(25)24-13-11-21(16-24)10-5-12-23(15-21)14-17-6-2-3-7-18(17)22/h2-3,6-7H,4-5,8-16H2,1H3
• InChIKey: NIBSOJAHYLSHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• Synonyms: methyl 5-[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26707718
• LogD (pH = 7.4): 1.5017836
• Log P: 2.2473466
• Molar Refractivity: 102.1333 cm^3
• Polarizability: 39.66603 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -2.95
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6