2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 692071
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-5-17(12-16)13-24-10-3-6-20(19(24)25)7-11-23(15-20)14-18-21-8-9-22-18/h2,4-5,8-9,12H,3,6-7,10-11,13-15H2,1H3,(H,21,22)
• InChIKey: QVWBJVJHKXESGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(1H-imidazol-2-ylmethyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6184845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14234388
• LogD (pH = 7.4): 1.4675033
• Log P: 2.0591426
• Molar Refractivity: 99.1492 cm^3
• Polarizability: 38.191235 Å^3
• Polar Surface Area: 52.23 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: 1.92
• LOG S: -3.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4