8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 318421
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: c1(nc(oc1)CN1CCC2(CN(C(C(=O)O)C2)CCC)CC1)C(=O)O
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-2-5-20-11-17(8-13(20)16(23)24)3-6-19(7-4-17)9-14-18-12(10-25-14)15(21)22/h10,13H,2-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: LHTBUTGQOUUDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0025656
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.42306
• LogD (pH = 7.4): -4.750904
• Log P: -4.4291143
• Molar Refractivity: 89.5594 cm^3
• Polarizability: 34.796837 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.64
• LOG S: -4.38
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6