3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid

• ChemBase ID: 864165
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)8-9-19-12-15-6-7-16(19)13-18(11-15)10-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: IQEVUSBYKZBROJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5662491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7709154
• LogD (pH = 7.4): -0.6860043
• Log P: -0.68702775
• Molar Refractivity: 83.2562 cm^3
• Polarizability: 32.688915 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -4.99
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5