2-methoxy-1-(9-{[3-(propan-2-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)ethan-1-one

• ChemBase ID: 852174
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1cc(OC(C)C)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H34N2O3/c1-18(2)27-20-6-4-5-19(15-20)16-23-11-7-22(8-12-23)9-13-24(14-10-22)21(25)17-26-3/h4-6,15,18H,7-14,16-17H2,1-3H3
• InChIKey: ZBNINHWRKJFRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(9-{[3-(propan-2-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{9-[(3-isopropoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethanone
• Synonyms: 3-(3-isopropoxybenzyl)-9-(methoxyacetyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836847
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71688336
• LogD (pH = 7.4): 1.0056212
• Log P: 2.263663
• Molar Refractivity: 108.6465 cm^3
• Polarizability: 42.434925 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -4.33
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6