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

• ChemBase ID: 647668
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)C)CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)C
• InChI: InChI=1S/C16H26N4O2/c1-13(22)20-9-4-16(14(10-20)12-21)2-7-19(8-3-16)11-15-17-5-6-18-15/h5-6,14,21H,2-4,7-12H2,1H3,(H,17,18)
• InChIKey: PCWPHEBJVWOWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5927162
• LogD (pH = 7.4): -1.8218198
• Log P: -1.2533797
• Molar Refractivity: 85.1458 cm^3
• Polarizability: 32.98983 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -1.96
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3