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

• ChemBase ID: 571568
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(onc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnoc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-12-14(10-22-27-12)18(26)23-8-5-19(6-9-23)16-15(20-11-21-16)4-7-24(19)17(25)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,20,21)
• InChIKey: LNYVSRDKRIHXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9389021
• LogD (pH = 7.4): -0.49644232
• Log P: -0.48434806
• Molar Refractivity: 99.0255 cm^3
• Polarizability: 36.689922 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: -1.16
• LOG S: -2.21
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 2