7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 661073
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC3(OC(=O)NC3)CCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C16H18N4O4/c21-7-13-18-11-3-2-10(6-12(11)19-13)14(22)20-5-1-4-16(9-20)8-17-15(23)24-16/h2-3,6,21H,1,4-5,7-9H2,(H,17,23)(H,18,19)
• InChIKey: HKQQRNNDVRILEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.687901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2891976
• LogD (pH = 7.4): -0.27806747
• Log P: -0.27772465
• Molar Refractivity: 84.1322 cm^3
• Polarizability: 33.319378 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.98
• LOG S: -2.08
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 2