2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 836873
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(CC(=O)NCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-21(23-12-11-17-5-2-1-3-6-17)16-24-13-18-9-10-20(24)15-25(14-18)22(27)19-7-4-8-19/h1-3,5-6,18-20H,4,7-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: AYHSQKFVCPZQLY-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.64347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46053186
• LogD (pH = 7.4): 1.821964
• Log P: 1.9664855
• Molar Refractivity: 106.3021 cm^3
• Polarizability: 41.549614 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.52
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6