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

• ChemBase ID: 856974
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(c2ncc(C(=O)O)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20(25)17-7-9-19(21-10-17)23-13-16-6-8-18(14-23)22(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2,(H,24,25)/t16-,18-/m1/s1
• InChIKey: DRFQBCSVEJJPEL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9508001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24999239
• LogD (pH = 7.4): 0.46635035
• Log P: 0.50818014
• Molar Refractivity: 98.3835 cm^3
• Polarizability: 37.286488 Å^3
• Polar Surface Area: 56.67 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: 2.81
• LOG S: -4.06
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4