N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide

• ChemBase ID: 535527
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H19ClN2O3/c1-9(20)18-10-2-5-15(17)14(6-10)16(22)19-11-3-4-12(19)8-13(21)7-11/h2,5-6,11-13,21H,3-4,7-8H2,1H3,(H,18,20)/t11-,12+,13+
• InChIKey: PLVHUHGCYRMKSS-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide
• Synonyms: N-(4-chloro-3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9563844
• LogD (pH = 7.4): 0.95638436
• Log P: 0.9563845
• Molar Refractivity: 85.2033 cm^3
• Polarizability: 32.03982 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.34
• LOG S: -3.15
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2