2-{2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 758257
• Molecular Formular: C15H21N5O5
• Molecular Mass: 351.35774
• Monoisotopic Mass: 351.1542688
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1ncnc1)CC2)CC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)CCCn1ncnc1
• InChI: InChI=1S/C15H21N5O5/c21-12(2-1-5-20-11-16-10-17-20)18-6-3-15(4-7-18)9-19(8-13(22)23)14(24)25-15/h10-11H,1-9H2,(H,22,23)
• InChIKey: ZWDCUGSYNLKHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {2-oxo-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: {2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5554938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.498763
• LogD (pH = 7.4): -4.9035516
• Log P: -1.7192678
• Molar Refractivity: 96.6412 cm^3
• Polarizability: 32.59623 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.78
• LOG S: -2.41
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 6