2-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid

• ChemBase ID: 497108
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H24N2O2/c1-18(2)16-13-7-8-14(16)11-19(10-13)9-12-5-3-4-6-15(12)17(20)21/h3-6,13-14,16H,7-11H2,1-2H3,(H,20,21)/t13-,14+,16+
• InChIKey: ZESABZWIJURXMA-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
• Synonyms: 2-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7082095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6614753
• LogD (pH = 7.4): -0.6861662
• Log P: -0.6509575
• Molar Refractivity: 84.3386 cm^3
• Polarizability: 32.658634 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.17
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4