1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one

• ChemBase ID: 407819
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3c(cc(cc3)OC)C)CC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC2(C1)CCCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)20(24)23-10-5-8-21(15-23)9-11-22(14-21)13-18-6-7-19(25-4)12-17(18)3/h6-7,12,16H,5,8-11,13-15H2,1-4H3
• InChIKey: KOMYAFTWEYLOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• Synonyms: 7-isobutyryl-2-(4-methoxy-2-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09156623
• LogD (pH = 7.4): 1.6885636
• Log P: 3.2885914
• Molar Refractivity: 102.3593 cm^3
• Polarizability: 39.829784 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: 3.33
• LOG S: -4.56
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4