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

• ChemBase ID: 469779
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2[nH]cnc2C)c2c(n1)cccc2
• InChI: InChI=1S/C23H29N5/c1-17-14-22(19-6-3-4-7-20(19)26-17)27-12-9-23(10-13-27)8-5-11-28(23)15-21-18(2)24-16-25-21/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: VNBCSUZPDVUNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-methyl-4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8799303
• LogD (pH = 7.4): -0.62968594
• Log P: 2.384061
• Molar Refractivity: 113.9175 cm^3
• Polarizability: 44.700356 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: 3.15
• LOG S: -3.62
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3