N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 357443
• Molecular Formular: C18H20FN5O3
• Molecular Mass: 373.3815032
• Monoisotopic Mass: 373.15501775
• SMILES: c1(NC(=O)N2CCC3(OC(=O)NC3)CC2)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O3/c19-14-3-1-2-13(10-14)11-24-15(4-7-21-24)22-16(25)23-8-5-18(6-9-23)12-20-17(26)27-18/h1-4,7,10H,5-6,8-9,11-12H2,(H,20,26)(H,22,25)
• InChIKey: LNNZIDWUBPKHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.1105878
• LogD (pH = 7.4): 1.1106436
• Log P: 1.1106482
• Molar Refractivity: 106.7466 cm^3
• Polarizability: 35.79428 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.412631
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -3.2
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2