[3-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)propyl]dimethylamine

• ChemBase ID: 741246
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N1(CC2(CC1)CCCC2)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCC2(C1)CCCC2)C
• InChI: InChI=1S/C20H32N2O/c1-21(2)12-6-14-23-19-8-5-7-18(15-19)16-22-13-11-20(17-22)9-3-4-10-20/h5,7-8,15H,3-4,6,9-14,16-17H2,1-2H3
• InChIKey: WQKHXVPBTLQMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(3-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)propyl]dimethylamine
• Synonyms: 3-[3-(2-azaspiro[4.4]non-2-ylmethyl)phenoxy]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2467291
• LogD (pH = 7.4): -0.40573335
• Log P: 3.409758
• Molar Refractivity: 97.7589 cm^3
• Polarizability: 38.417503 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.52
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7