2-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 676665
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncccc1C(=O)N)CCC1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c23-19(27)18-8-4-12-24-20(18)26-15-11-22(16-26)10-5-13-25(21(22)28)14-9-17-6-2-1-3-7-17/h4,8,12,17H,1-3,5-7,9-11,13-16H2,(H2,23,27)
• InChIKey: RYXJRLPYYDBWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide
• Synonyms: 2-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5946567
• LogD (pH = 7.4): 2.7392986
• Log P: 2.7415223
• Molar Refractivity: 110.7575 cm^3
• Polarizability: 41.897236 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -5.32
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5