8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 450045
• Molecular Formular: C18H23ClFN3O2
• Molecular Mass: 367.8455232
• Monoisotopic Mass: 367.14628289
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(N)CF)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: FCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C18H23ClFN3O2/c19-14-3-1-13(2-4-14)11-23-12-18(9-16(23)24)5-7-22(8-6-18)17(25)15(21)10-20/h1-4,15H,5-12,21H2
• InChIKey: IXNUTWOYNYOLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-(3-fluoroalanyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.4649058
• Log P: 0.6743725
• Molar Refractivity: 93.943 cm^3
• Polarizability: 36.53083 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.712452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.007863

供应商提供(Chembridge)

• Log P: 1.81
• LOG S: -3.43
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1