6-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 410443
• Molecular Formular: C18H24N6O4
• Molecular Mass: 388.42096
• Monoisotopic Mass: 388.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1=NNC(=O)CC1)nc[nH]2
• InChI: InChI=1S/C18H24N6O4/c1-28-10-15(26)24-7-4-12-16(20-11-19-12)18(24)5-8-23(9-6-18)17(27)13-2-3-14(25)22-21-13/h11H,2-10H2,1H3,(H,19,20)(H,22,25)
• InChIKey: SELIICVSJXZSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564552
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5504463
• LogD (pH = 7.4): -2.1080222
• Log P: -2.0959067
• Molar Refractivity: 99.3361 cm^3
• Polarizability: 37.763477 Å^3
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.93
• LOG S: -0.84
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 3