(1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 653417
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(O)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O3/c23-18-6-2-5-15(9-18)10-19(24)21-12-16-7-8-17(13-21)22(20(16)25)11-14-3-1-4-14/h2,5-6,9,14,16-17,23H,1,3-4,7-8,10-13H2/t16-,17+/m0/s1
• InChIKey: RPAOKYFUOVOHSJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9306035
• LogD (pH = 7.4): 1.9267168
• Log P: 1.9306539
• Molar Refractivity: 95.0498 cm^3
• Polarizability: 36.949093 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -2.72
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4