2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 840198
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H31N3O/c1-16-5-7-17(8-6-16)18(21(2)3)19(24)23-14-11-20(15-23)9-12-22(4)13-10-20/h5-8,18H,9-15H2,1-4H3
• InChIKey: CCHRTUAQPMZURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethanone
• Synonyms: N,N-dimethyl-2-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-1-(4-methylphenyl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.040003
• LogD (pH = 7.4): 0.06529299
• Log P: 2.1502879
• Molar Refractivity: 100.023 cm^3
• Polarizability: 38.849365 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.18
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3