9-(1H-1,3-benzodiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 854303
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]c2c1cccc2)CN1CC2(OCC1)CCCC2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H21N3O/c1-2-6-14-13(5-1)17-15(18-14)11-19-9-10-20-16(12-19)7-3-4-8-16/h1-2,5-6H,3-4,7-12H2,(H,17,18)
• InChIKey: FJIXLXCMHDNXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,3-benzodiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-(1H-1,3-benzodiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-(1H-benzimidazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2995446
• Log P: 2.3340373
• Molar Refractivity: 78.2155 cm^3
• Polarizability: 32.001377 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.480353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4598885

供应商提供(Chembridge)

• Log P: 2.88
• LOG S: -2.63
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1