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

• ChemBase ID: 583096
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)C)CCC2(C(CN(Cc3occc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)Cc1ccco1
• InChI: InChI=1S/C17H26N2O3/c1-14(21)19-8-5-17(6-9-19)4-7-18(11-15(17)13-20)12-16-3-2-10-22-16/h2-3,10,15,20H,4-9,11-13H2,1H3
• InChIKey: IRRKEMIWLDJFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(furan-2-ylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[9-(furan-2-ylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: [9-acetyl-3-(2-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.245326
• LogD (pH = 7.4): -1.5757424
• Log P: -0.14782946
• Molar Refractivity: 85.2549 cm^3
• Polarizability: 33.0372 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.85
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3