7-[(4-fluorophenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 554831
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)c2c[nH]c(=O)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H22FN3O3/c22-17-5-2-15(3-6-17)13-24-10-1-8-21(20(24)28)9-11-25(14-21)19(27)16-4-7-18(26)23-12-16/h2-7,12H,1,8-11,13-14H2,(H,23,26)
• InChIKey: PMTXMWMVSIDFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-fluorobenzyl)-2-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.911405
• LogD (pH = 7.4): 0.9111594
• Log P: 0.9114094
• Molar Refractivity: 103.102 cm^3
• Polarizability: 38.614967 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -3.55
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3