2-(5-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 779969
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC2(COCC2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H23N3O3/c22-8-7-21-13-19-15-10-14(2-3-16(15)21)17(23)20-6-1-4-18(11-20)5-9-24-12-18/h2-3,10,13,22H,1,4-9,11-12H2
• InChIKey: RBVCCCSDHXIRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-[5-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-1H-benzimidazol-1-yl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.37
• Polar Surface Area: 67.59 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50861734
• LogD (pH = 7.4): 0.5723385
• Log P: 0.57323277
• Molar Refractivity: 90.8353 cm^3
• Polarizability: 35.66866 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3