2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase ID: 681278
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)COC)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-16-5-3-6-17(11-16)12-20-9-4-7-19(14-20)8-10-21(15-19)18(22)13-23-2/h3,5-6,11H,4,7-10,12-15H2,1-2H3
• InChIKey: RUVHKDFSKVYCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• Synonyms: 2-(methoxyacetyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831392
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1907907
• LogD (pH = 7.4): 0.38462314
• Log P: 2.028619
• Molar Refractivity: 93.1481 cm^3
• Polarizability: 36.15956 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: 2.61
• LOG S: -1.39
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3