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

• ChemBase ID: 490649
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)c2nc[nH]c2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1c[nH]cn1)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-20(19-14-22-17-23-19)25-13-10-21(16-25)9-5-12-24(15-21)11-4-8-18-6-2-1-3-7-18/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H,22,23)
• InChIKey: RCUKQALBRZTXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8073249
• LogD (pH = 7.4): 0.58277726
• Log P: 2.401064
• Molar Refractivity: 104.2628 cm^3
• Polarizability: 39.829815 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.89513

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.82
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5