7-methyl-3-(pyridine-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 631598
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-19-10-2-7-18-15(22)16(19)5-11-20(12-6-16)14(21)13-3-8-17-9-4-13/h3-4,8-9H,2,5-7,10-12H2,1H3,(H,18,22)
• InChIKey: NBROETBBKUWOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(pyridine-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-(pyridine-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-isonicotinoyl-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1053743
• LogD (pH = 7.4): -1.393599
• Log P: -0.90832937
• Molar Refractivity: 83.9637 cm^3
• Polarizability: 31.971869 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: -1.35
• LOG S: -1.56
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1