1-[1'-(dimethyl-1,2-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 322306
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(onc1C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(C)noc1C)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-4-15(25)24-8-5-14-17(21-11-20-14)19(24)6-9-23(10-7-19)18(26)16-12(2)22-27-13(16)3/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: YGLWSVFRDNZBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(dimethyl-1,2-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(dimethyl-1,2-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(3,5-dimethylisoxazol-4-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8868025
• LogD (pH = 7.4): -0.44433272
• Log P: -0.43223825
• Molar Refractivity: 100.8447 cm^3
• Polarizability: 37.326805 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.76
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 2