7-(cyclopropylmethyl)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 824883
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CC2(CN(CC3CC3)CCC2)CC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C22H28N4O/c27-21(19-5-2-1-4-18(19)20-23-10-11-24-20)26-13-9-22(16-26)8-3-12-25(15-22)14-17-6-7-17/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,23,24)
• InChIKey: AMTKSEZSROYCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclopropylmethyl)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4427092
• LogD (pH = 7.4): 0.3451673
• Log P: 2.505898
• Molar Refractivity: 117.7098 cm^3
• Polarizability: 41.690235 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: 2.59
• LOG S: -4.41
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4