7-[(2-fluorophenyl)methyl]-2-(isoquinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 553737
• Molecular Formular: C25H28FN3
• Molecular Mass: 389.5083232
• Monoisotopic Mass: 389.22672613
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H28FN3/c26-24-8-2-1-5-22(24)17-28-13-4-10-25(18-28)11-14-29(19-25)16-21-7-3-6-20-15-27-12-9-23(20)21/h1-3,5-9,12,15H,4,10-11,13-14,16-19H2
• InChIKey: JGYHDRDIBZMICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.81925887
• LogD (pH = 7.4): 1.531018
• Log P: 4.101404
• Molar Refractivity: 116.5046 cm^3
• Polarizability: 46.2421 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.63
• LOG S: -2.9
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4