8-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 822389
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-20-7-10-21(16-25(20)12-8-19-13-22-17-23-19)9-4-11-24(15-21)14-18-5-2-1-3-6-18/h1-3,5-6,13,17H,4,7-12,14-16H2,(H,22,23)
• InChIKey: FPUXJIHAIIRBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1202655
• LogD (pH = 7.4): 0.20072427
• Log P: 1.8795811
• Molar Refractivity: 103.3534 cm^3
• Polarizability: 40.1133 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: 1.89
• LOG S: -3.38
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5