4-(2,2-diphenylethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 538876
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C12(N(CCN(C1)CC(c1ccccc1)c1ccccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-26-16-17-27(19-24(26)13-12-23(28)25-15-14-24)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,25,28)
• InChIKey: OOUUTQMXEUUVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-diphenylethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2,2-diphenylethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(2,2-diphenylethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6011994
• LogD (pH = 7.4): 0.5259063
• Log P: 2.8415616
• Molar Refractivity: 114.6865 cm^3
• Polarizability: 44.784286 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.68
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4