9-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 502584
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25N3O3/c22-12-11-21-15-5-2-1-4-14(15)19-17(21)20-9-7-18(8-10-20)16(23)6-3-13-24-18/h1-2,4-5,16,22-23H,3,6-13H2
• InChIKey: KVRIOWUHOPGJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7054334
• LogD (pH = 7.4): 1.2311326
• Log P: 1.2457893
• Molar Refractivity: 91.928 cm^3
• Polarizability: 36.425106 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.11
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3