2-(3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 855106
• Molecular Formular: C26H30FN3O2
• Molecular Mass: 435.5337032
• Monoisotopic Mass: 435.23220544
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H30FN3O2/c27-22-8-6-20(7-9-22)16-28-13-3-11-26(18-28)12-15-30(19-26)24(31)10-14-29-17-21-4-1-2-5-23(21)25(29)32/h1-2,4-9H,3,10-19H2
• InChIKey: HCDLUCZGLMPEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-3H-isoindol-1-one
• Synonyms: 2-{3-[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1208678
• LogD (pH = 7.4): 1.8945767
• Log P: 2.7928286
• Molar Refractivity: 123.4946 cm^3
• Polarizability: 46.890926 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -3.9
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5