2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 777073
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(C(=O)N)cccn1)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)c2ncccc2C(=O)N)CCC1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)7-12-23-13-20(9-6-17(23)25)8-4-11-24(14-20)19-16(18(21)26)5-3-10-22-19/h3,5,10,15H,4,6-9,11-14H2,1-2H3,(H2,21,26)
• InChIKey: KIZBJMGYINXYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide
• Synonyms: 2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.811861
• LogD (pH = 7.4): 1.9578357
• Log P: 1.960084
• Molar Refractivity: 103.1519 cm^3
• Polarizability: 38.9439 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: 2.13
• LOG S: -3.63
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5