2-(4-methyl-1H-imidazole-2-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 475748
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-15-23-20(24-18)21(27)26-14-11-22(17-26)10-6-13-25(16-22)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,15H,5-6,9-14,16-17H2,1H3,(H,23,24)
• InChIKey: IQJUMOKXWHPFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazole-2-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(4-methyl-1H-imidazole-2-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.248934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6950056
• LogD (pH = 7.4): 0.6579493
• Log P: 2.542742
• Molar Refractivity: 108.7035 cm^3
• Polarizability: 41.598263 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.77
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5