1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 402713
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)onc(c1)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-24-7-4-15-17(21-12-20-15)19(24)5-8-23(9-6-19)18(25)16-10-14(3)22-26-16/h10,12-13H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: WJHUZPHKEAMYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(3-methyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-[(3-methylisoxazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8034766
• LogD (pH = 7.4): -0.23893106
• Log P: 0.6050745
• Molar Refractivity: 100.4186 cm^3
• Polarizability: 37.59449 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.23
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3