ethyl 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}furan-2-carboxylate

• ChemBase ID: 547252
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: c1(oc(cc1)CN1CC2(CN(C(=O)CC2)CCCO)CCC1)C(=O)OCC
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(o2)C(=O)OCC)CCC1=O
• InChI: InChI=1S/C20H30N2O5/c1-2-26-19(25)17-6-5-16(27-17)13-21-10-3-8-20(14-21)9-7-18(24)22(15-20)11-4-12-23/h5-6,23H,2-4,7-15H2,1H3
• InChIKey: FTXYMRNSXGNZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}furan-2-carboxylate
• Synonyms: ethyl 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7151606
• LogD (pH = 7.4): 0.03666177
• Log P: 0.6654838
• Molar Refractivity: 101.8088 cm^3
• Polarizability: 39.344448 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.79
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8