1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one

• ChemBase ID: 619653
• Molecular Formular: C14H24N2O4
• Molecular Mass: 284.35136
• Monoisotopic Mass: 284.17360726
• SMILES: N1(C(=O)CO)CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)C(=O)CO
• InChI: InChI=1S/C14H24N2O4/c1-11(19)15-5-2-14(3-6-15)4-7-16(13(20)10-18)8-12(14)9-17/h12,17-18H,2-10H2,1H3
• InChIKey: IJIMBBJIUJGKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethanone
• Synonyms: 2-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: -1.86
• LOG S: -1.0
• Polar Surface Area: 81.08 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.625588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.522903
• LogD (pH = 7.4): -2.5229032
• Log P: -2.522903
• Molar Refractivity: 74.2248 cm^3
• Polarizability: 28.7885 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2