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

• ChemBase ID: 854039
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(ccc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C22H30N4O/c1-18-4-2-5-19(12-18)14-25-10-3-8-22(15-25)9-6-21(27)26(16-22)11-7-20-13-23-17-24-20/h2,4-5,12-13,17H,3,6-11,14-16H2,1H3,(H,23,24)
• InChIKey: FRKGZNOUCGXWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6434275
• LogD (pH = 7.4): 0.63829577
• Log P: 2.3930025
• Molar Refractivity: 108.3946 cm^3
• Polarizability: 41.878616 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: 2.35
• LOG S: -3.88
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5