4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase ID: 559544
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23N3O3/c25-20(18-2-1-9-22-10-18)24-13-16-5-8-19(14-24)23(12-16)11-15-3-6-17(7-4-15)21(26)27/h1-4,6-7,9-10,16,19H,5,8,11-14H2,(H,26,27)/t16-,19-/m1/s1
• InChIKey: GBRCTYPHANKAKM-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• Synonyms: 4-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.84
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.14

JChem

• Molar Refractivity: 102.5132 cm^3
• Polarizability: 38.985077 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8477678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8705369
• LogD (pH = 7.4): -0.9131245
• Log P: -0.8664358