2-benzyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 863662
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-13-22-19(23-17)15-24-11-9-21(10-12-24)8-7-20(26)25(16-21)14-18-5-3-2-4-6-18/h2-6,13H,7-12,14-16H2,1H3,(H,22,23)
• InChIKey: MIHMAFQXVPFQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1737167
• LogD (pH = 7.4): 1.3474231
• Log P: 1.6097256
• Molar Refractivity: 103.2487 cm^3
• Polarizability: 40.035603 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: 2.18
• LOG S: -3.63
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4