2-[9-(furan-3-carbonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol

• ChemBase ID: 314758
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: N1(C(=O)c2cocc2)CC(C2(CC1)CCN(CC2)CCO)CO
• Canonical SMILES: OCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1cocc1
• InChI: InChI=1S/C17H26N2O4/c20-9-8-18-5-2-17(3-6-18)4-7-19(11-15(17)12-21)16(22)14-1-10-23-13-14/h1,10,13,15,20-21H,2-9,11-12H2
• InChIKey: ORDBZKMYVIDMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(furan-3-carbonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[9-(furan-3-carbonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanol
• Synonyms: 2-[9-(3-furoyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8616521
• LogD (pH = 7.4): -2.3010423
• Log P: -0.6282313
• Molar Refractivity: 87.7276 cm^3
• Polarizability: 33.478065 Å^3
• Polar Surface Area: 77.15 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: -0.23
• LOG S: -2.67
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4