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

• ChemBase ID: 366265
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H27N3O/c19-18(22)14-21-12-16-8-9-17(21)13-20(11-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,22)/t16-,17+/m0/s1
• InChIKey: WZLDGYZBAXLLQZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.423521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6996446
• LogD (pH = 7.4): -0.43953192
• Log P: 1.7361189
• Molar Refractivity: 89.735 cm^3
• Polarizability: 35.16544 Å^3
• Polar Surface Area: 49.57 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: 1.97
• LOG S: -3.08
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6