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

• ChemBase ID: 512533
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-19(23)10-12-21-14-17-8-9-18(21)15-20(13-17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,22,23)/t17-,18+/m0/s1
• InChIKey: ZFTWUIQYHYYSDB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.700495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7374512
• LogD (pH = 7.4): 0.022057883
• Log P: 0.04080303
• Molar Refractivity: 92.6122 cm^3
• Polarizability: 36.301086 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -6.07
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7