1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 424043
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C12(N(CCN(C1)Cc1ccc(c3c(C)cccc3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-5-3-4-6-22(19)21-9-7-20(8-10-21)17-27-16-15-26(2)24(18-27)12-11-23(28)25-14-13-24/h3-10H,11-18H2,1-2H3,(H,25,28)
• InChIKey: OSBRNLJOKIOXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(2'-methylbiphenyl-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09864713
• LogD (pH = 7.4): 1.366897
• Log P: 3.21477
• Molar Refractivity: 115.5423 cm^3
• Polarizability: 46.181343 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: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.04
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3