1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 604762
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1nonc1C)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-3-15(25)24-7-4-13-17(20-11-19-13)18(24)5-8-23(9-6-18)16(26)10-14-12(2)21-27-22-14/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: GUHJIMABJAIJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4960389
• LogD (pH = 7.4): -1.0535784
• Log P: -1.041484
• Molar Refractivity: 98.303 cm^3
• Polarizability: 36.77324 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.94
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 3