9-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 528962
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: c1(n(ccn1)CCOC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: COCCn1ccnc1CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H27N3O3/c1-21-12-10-19-9-6-17-15(19)13-18-7-4-16(5-8-18)14(20)3-2-11-22-16/h6,9,14,20H,2-5,7-8,10-13H2,1H3
• InChIKey: JBBSHRDOGKLREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6315933
• LogD (pH = 7.4): -0.41714633
• Log P: -0.2935431
• Molar Refractivity: 84.6913 cm^3
• Polarizability: 33.090816 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -1.99
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5