N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 636518
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C12(C(C1)C(=O)NCC1CCN(c3cc(=O)n(nc3)C)CC1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H29N5O2/c1-23-17(25)10-15(13-22-23)24-8-2-14(3-9-24)12-21-18(26)16-11-19(16)4-6-20-7-5-19/h10,13-14,16,20H,2-9,11-12H2,1H3,(H,21,26)
• InChIKey: DHRWLOCQPYQTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9002306
• LogD (pH = 7.4): -3.2143142
• Log P: -0.68013024
• Molar Refractivity: 101.8485 cm^3
• Polarizability: 38.391933 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.82
• LOG S: -2.43
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4