2-methyl-9-(4-methyl-1H-imidazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 603549
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-19(23-15-22-16)20(26)25-10-8-21(9-11-25)12-18(13-24(2)14-21)17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3,(H,22,23)
• InChIKey: YJKCNBINTHKTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-(4-methyl-1H-imidazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-9-(5-methyl-3H-imidazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-9-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9402924
• LogD (pH = 7.4): -0.42952245
• Log P: 1.4033403
• Molar Refractivity: 104.4568 cm^3
• Polarizability: 39.749294 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.73
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2