9-[5-(methoxymethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 666785
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H23NO5/c1-20-11-12-4-5-13(22-12)15(19)17-8-6-16(7-9-17)14(18)3-2-10-21-16/h4-5,14,18H,2-3,6-11H2,1H3
• InChIKey: JXPOCIBQVVPNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[5-(methoxymethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[5-(methoxymethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[5-(methoxymethyl)-2-furoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21231993
• LogD (pH = 7.4): -0.21232003
• Log P: -0.21231993
• Molar Refractivity: 80.6339 cm^3
• Polarizability: 30.916695 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -1.73
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3