1-{9-[(4-methoxy-3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one

• ChemBase ID: 460266
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(=O)C(C)C)CCC2(CC1)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)21(25)24-13-9-22(10-14-24)7-11-23(12-8-22)16-19-5-6-20(26-4)18(3)15-19/h5-6,15,17H,7-14,16H2,1-4H3
• InChIKey: VRKHGJOHQYHYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[(4-methoxy-3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{9-[(4-methoxy-3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• Synonyms: 3-isobutyryl-9-(4-methoxy-3-methylbenzyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42785656
• LogD (pH = 7.4): 2.1457498
• Log P: 3.4213452
• Molar Refractivity: 107.2683 cm^3
• Polarizability: 41.67431 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.74
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4