1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 536146
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C12(N(Cc3cc(OCC(CN4CCOCC4)O)ccc3)CCCC2)CC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCCCC21CC2
• InChI: InChI=1S/C21H32N2O3/c24-19(16-22-10-12-25-13-11-22)17-26-20-5-3-4-18(14-20)15-23-9-2-1-6-21(23)7-8-21/h3-5,14,19,24H,1-2,6-13,15-17H2
• InChIKey: LVCNNKKOBMDEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[3-(4-azaspiro[2.5]oct-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6877279
• LogD (pH = 7.4): 1.1665202
• Log P: 2.1664798
• Molar Refractivity: 103.3628 cm^3
• Polarizability: 40.802475 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -2.84
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7