6-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carboxylic acid

• ChemBase ID: 795397
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)c1nc(C(=O)O)ccc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-28-18-7-3-2-5-15(18)16-13-25(19-8-4-6-17(23-19)22(26)27)20-14-9-11-24(12-10-14)21(16)20/h2-8,14,16,20-21H,9-13H2,1H3,(H,26,27)/t16-,20+,21+/m0/s1
• InChIKey: JKEZQOVZVSKYII-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.591097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16024645
• LogD (pH = 7.4): 0.53716165
• Log P: 0.53637505
• Molar Refractivity: 107.0389 cm^3
• Polarizability: 40.852707 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.12
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4