(1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 745208
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(C(=O)Nc2ccc(C=C)cc2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C16H20N2O2/c1-2-11-3-7-14(8-4-11)17-16(20)18-9-12-5-6-13(10-18)15(12)19/h2-4,7-8,12-13,15,19H,1,5-6,9-10H2,(H,17,20)/t12-,13+,15+
• InChIKey: DKVVHXSBTIURAS-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-hydroxy-N-(4-vinylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8744457
• LogD (pH = 7.4): 1.8744453
• Log P: 1.8744457
• Molar Refractivity: 79.8323 cm^3
• Polarizability: 30.066008 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.36
• LOG S: -2.35
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2