1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase ID: 323518
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)COc2ccc(n3nnnc3)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H21N5O3/c1-15(2)9-20(10-16(15,3)23)14(22)8-24-13-6-4-12(5-7-13)21-11-17-18-19-21/h4-7,11,23H,8-10H2,1-3H3
• InChIKey: OPRXUOBIYISLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• Synonyms: 3,4,4-trimethyl-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1561985
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4817433
• LogD (pH = 7.4): 0.4817433
• Log P: 0.48174337
• Molar Refractivity: 89.4127 cm^3
• Polarizability: 34.04183 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -1.95
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4