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

• ChemBase ID: 674203
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C(=O)CNc2c(C)cccc2)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CNc1ccccc1C
• InChI: InChI=1S/C18H27N3O/c1-15-5-3-4-6-16(15)19-13-17(22)21-12-9-18(14-21)7-10-20(2)11-8-18/h3-6,19H,7-14H2,1-2H3
• InChIKey: KBXQBLGRPLGCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.275316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8098489
• LogD (pH = 7.4): -0.30580372
• Log P: 1.469713
• Molar Refractivity: 91.9288 cm^3
• Polarizability: 34.7727 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -2.97
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3