(1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 735785
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)c2cc(NCc3ccc(cc3)C)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-23-18-4-2-3-17(11-18)22(26)24-19-9-10-20(24)13-21(25)12-19/h2-8,11,19-21,23,25H,9-10,12-14H2,1H3/t19-,20+,21+
• InChIKey: SZSBFJZIECEHBM-AERCQKQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{3-[(4-methylbenzyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8234947
• LogD (pH = 7.4): 2.8252792
• Log P: 2.8253021
• Molar Refractivity: 105.3831 cm^3
• Polarizability: 39.55152 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.02
• LOG S: -3.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4