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

• ChemBase ID: 334647
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(n1cncc1)C)CC2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C18H26N4O5/c1-14(22-10-6-19-13-22)11-15(23)20-8-4-18(5-9-20)12-21(17(26)27-18)7-2-3-16(24)25/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,24,25)
• InChIKey: KQPBHEPZUZJILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3234925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3357046
• LogD (pH = 7.4): -2.055942
• Log P: -1.393619
• Molar Refractivity: 95.5334 cm^3
• Polarizability: 37.065823 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -3.46
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7