(1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 480963
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21NO3/c19-15-9-13-4-5-14(10-15)18(13)17(20)12-3-6-16-11(8-12)2-1-7-21-16/h3,6,8,13-15,19H,1-2,4-5,7,9-10H2/t13-,14+,15+
• InChIKey: RXJGZKWWHSFFHA-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4414151
• LogD (pH = 7.4): 1.4414153
• Log P: 1.4414153
• Molar Refractivity: 79.9093 cm^3
• Polarizability: 30.616167 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -1.97
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1