{3-[(4-chlorophenyl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 753129
• Molecular Formular: C22H33ClN2O2
• Molecular Mass: 392.96262
• Monoisotopic Mass: 392.22305599
• SMILES: N1(CCC2(C(CN(Cc3ccc(Cl)cc3)CC2)CO)CC1)C1CCOCC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H33ClN2O2/c23-20-3-1-18(2-4-20)15-24-10-7-22(19(16-24)17-26)8-11-25(12-9-22)21-5-13-27-14-6-21/h1-4,19,21,26H,5-17H2
• InChIKey: FIDXHKXJMZMELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-chlorophenyl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-[(4-chlorophenyl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [3-(4-chlorobenzyl)-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9457343
• LogD (pH = 7.4): -0.61656785
• Log P: 2.1302602
• Molar Refractivity: 111.8731 cm^3
• Polarizability: 43.82896 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.47
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4