7-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 339971
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C16H18ClN3O2/c17-11-1-2-12-13(7-11)19-14(18-12)8-20-9-16(4-3-15(20)21)5-6-22-10-16/h1-2,7H,3-6,8-10H2,(H,18,19)
• InChIKey: OXAZMUFWRJSMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.107194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2968402
• LogD (pH = 7.4): 1.4066833
• Log P: 1.408374
• Molar Refractivity: 83.0745 cm^3
• Polarizability: 33.533226 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2