{9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 557065
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(Cc1cc(F)ccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C21H29FN4O/c22-19-3-1-2-17(10-19)12-25-7-4-21(5-8-25)6-9-26(13-18(21)15-27)14-20-11-23-16-24-20/h1-3,10-11,16,18,27H,4-9,12-15H2,(H,23,24)
• InChIKey: FOAYRJTVPQFUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-(3-fluorobenzyl)-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9073105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7838054
• LogD (pH = 7.4): -0.43023345
• Log P: 1.3952065
• Molar Refractivity: 105.8544 cm^3
• Polarizability: 40.696583 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.47
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5