2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid

• ChemBase ID: 350509
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2oc(cc2)CO)C)CC1)CC(=O)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C18H27N3O5/c1-19-8-9-20(10-14-2-3-15(12-22)26-14)13-18(19)5-4-16(23)21(7-6-18)11-17(24)25/h2-3,22H,4-13H2,1H3,(H,24,25)
• InChIKey: UYHUVZDWLMRBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid
• IUPAC Traditional name: (4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid
• Synonyms: (4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.681998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7655265
• LogD (pH = 7.4): -3.7839122
• Log P: -3.7623715
• Molar Refractivity: 95.4305 cm^3
• Polarizability: 36.97997 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.11
• LOG S: -2.23
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5