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

• ChemBase ID: 783168
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C1CC1)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-26-8-5-16-19(23-13-22-16)21(26)6-9-25(10-7-21)20(27)18-11-17(24-28-18)15-3-4-15/h11,13-15H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: OMDCXQMPHDKAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-cyclopropyl-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-cyclopropyl-1,2-oxazole-5-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3-cyclopropylisoxazol-5-yl)carbonyl]-5-isobutyl-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): -1.0225048
• LogD (pH = 7.4): 0.54195887
• Log P: 1.3848708
• Molar Refractivity: 107.8178 cm^3
• Polarizability: 40.54499 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.61
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4