1-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 571381
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(CC2(CC1)CCCC2)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC2(C1)CCCC2)O
• InChI: InChI=1S/C24H39N3O2/c1-2-25-12-14-26(15-13-25)18-22(28)19-29-23-7-5-6-21(16-23)17-27-11-10-24(20-27)8-3-4-9-24/h5-7,16,22,28H,2-4,8-15,17-20H2,1H3
• InChIKey: GLZZBMUDNLLUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[3-(2-azaspiro[4.4]non-2-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1698139
• LogD (pH = 7.4): -0.013865559
• Log P: 2.923391
• Molar Refractivity: 119.6547 cm^3
• Polarizability: 47.17743 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -3.83
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8