8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 461851
• Molecular Formular: C19H24FN3O4
• Molecular Mass: 377.4099632
• Monoisotopic Mass: 377.17508448
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCCc1ccc(F)cc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c20-14-3-1-13(2-4-14)5-8-21-17(25)12-23-9-6-19(7-10-23)15(18(26)27)11-16(24)22-19/h1-4,15H,5-12H2,(H,21,25)(H,22,24)(H,26,27)
• InChIKey: JUTIBJHDQWIUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6923769
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8658826
• LogD (pH = 7.4): -3.1651757
• Log P: -2.8733692
• Molar Refractivity: 96.072 cm^3
• Polarizability: 37.030884 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -2.33
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6