9-[5-(hydroxymethyl)furan-2-carbonyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 460066
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1oc(cc1)CO)CC2)CC(O)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(O)C
• InChI: InChI=1S/C18H26N2O5/c1-13(22)10-20-12-18(5-4-16(20)23)6-8-19(9-7-18)17(24)15-3-2-14(11-21)25-15/h2-3,13,21-22H,4-12H2,1H3
• InChIKey: RWCMZGYZIKCFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[5-(hydroxymethyl)-2-furoyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9048477
• LogD (pH = 7.4): -0.9048477
• Log P: -0.9048474
• Molar Refractivity: 91.8873 cm^3
• Polarizability: 35.05353 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.33
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4