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

• ChemBase ID: 844062
• Molecular Formular: C24H34FN3O2
• Molecular Mass: 415.5440632
• Monoisotopic Mass: 415.26350556
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C24H34FN3O2/c25-21-8-6-20(7-9-21)17-26-13-4-11-24(18-26)12-16-28(19-24)23(30)10-15-27-14-3-1-2-5-22(27)29/h6-9H,1-5,10-19H2
• InChIKey: RYEFXUWACAHGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3683937
• LogD (pH = 7.4): 1.4053153
• Log P: 2.303567
• Molar Refractivity: 116.3668 cm^3
• Polarizability: 44.890472 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: 3.44
• LOG S: -2.27
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5