N-benzyl-2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 705545
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1([C@H]2CN(CC(=O)NCc3ccccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)NCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c25-21(22-11-17-5-2-1-3-6-17)16-23-12-19-9-10-20(15-23)24(14-19)13-18-7-4-8-18/h1-3,5-6,18-20H,4,7-16H2,(H,22,25)/t19-,20+/m0/s1
• InChIKey: BXLJFHLFZSHUMP-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0246327
• LogD (pH = 7.4): 0.10174594
• Log P: 2.451711
• Molar Refractivity: 101.8187 cm^3
• Polarizability: 40.039993 Å^3
• Polar Surface Area: 35.58 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: 3.15
• LOG S: -4.38
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6