1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 728753
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5/c1-15-5-3-6-18(22-15)23-11-8-19(9-12-23)7-4-10-24(19)13-17-16(2)20-14-21-17/h3,5-6,14H,4,7-13H2,1-2H3,(H,20,21)
• InChIKey: SUWPOCQMUWMMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0564377
• LogD (pH = 7.4): -0.119440444
• Log P: 1.6031916
• Molar Refractivity: 98.1528 cm^3
• Polarizability: 37.152363 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -2.16
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3