2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide

• ChemBase ID: 858227
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: c1(N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c22-18-7-2-1-5-16(18)13-25-11-4-8-21(14-25)9-12-26(15-21)20-17(19(23)27)6-3-10-24-20/h1-3,5-7,10H,4,8-9,11-15H2,(H2,23,27)
• InChIKey: OHCBXCBWDBZYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• Synonyms: 2-[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1387845
• LogD (pH = 7.4): 1.9979209
• Log P: 2.7236724
• Molar Refractivity: 105.3322 cm^3
• Polarizability: 39.295845 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.73
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4