1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 719026
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)c2ccncc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-19-10-11-20(15(22)13-3-7-17-8-4-13)12-16(19)5-2-14(21)18-9-6-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: OWVPSEJGXSTRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-isonicotinoyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0529854
• LogD (pH = 7.4): -1.3283361
• Log P: -0.8069533
• Molar Refractivity: 83.5371 cm^3
• Polarizability: 31.971851 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.61
• LOG S: -1.34
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1