2-(1H-imidazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 713566
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)c2nc[nH]c2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]cn1)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)19-6-4-18(5-7-19)13-25-10-3-8-22(14-25)9-11-26(15-22)21(27)20-12-23-16-24-20/h4-7,12,16-17H,3,8-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: BUNNUNQYYOYYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1H-imidazole-4-carbonyl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1H-imidazol-4-ylcarbonyl)-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.885863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.057251457
• LogD (pH = 7.4): 1.6106246
• Log P: 3.0558832
• Molar Refractivity: 109.0976 cm^3
• Polarizability: 41.66736 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: 3.21
• LOG S: -4.15
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3