7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 718910
• Molecular Formular: C19H24F2N4
• Molecular Mass: 346.4174664
• Monoisotopic Mass: 346.19690323
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H24F2N4/c20-16-3-2-15(10-17(16)21)11-24-8-1-4-19(13-24)5-9-25(14-19)12-18-22-6-7-23-18/h2-3,6-7,10H,1,4-5,8-9,11-14H2,(H,22,23)
• InChIKey: KXXHQVGERKSNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96131235
• LogD (pH = 7.4): 1.4586141
• Log P: 2.4269984
• Molar Refractivity: 94.7095 cm^3
• Polarizability: 36.06435 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -2.55
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4