2-({7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid

• ChemBase ID: 427374
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(=O)C2(CN(Cc3c(C(=O)O)cccc3)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccccc1C(=O)O)C1CCCCC1
• InChI: InChI=1S/C22H30N2O3/c25-20(26)19-10-5-4-7-17(19)15-23-14-12-22(16-23)11-6-13-24(21(22)27)18-8-2-1-3-9-18/h4-5,7,10,18H,1-3,6,8-9,11-16H2,(H,25,26)
• InChIKey: WRJYRECXVPFZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• Synonyms: 2-[(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2321627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5908185
• LogD (pH = 7.4): 0.5913109
• Log P: 0.59214103
• Molar Refractivity: 105.484 cm^3
• Polarizability: 40.820576 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.98
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4