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

• ChemBase ID: 625549
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(c2c(C(=O)O)cccn2)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-28-18-7-3-2-5-15(18)17-13-25(21-16(22(26)27)6-4-10-23-21)19-14-8-11-24(12-9-14)20(17)19/h2-7,10,14,17,19-20H,8-9,11-13H2,1H3,(H,26,27)/t17-,19+,20+/m0/s1
• InChIKey: FQZDPSSZQLZQHR-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2264998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.043877993
• LogD (pH = 7.4): 0.15242915
• Log P: 0.16003525
• Molar Refractivity: 107.4109 cm^3
• Polarizability: 40.84784 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: 2.48
• LOG S: -4.08
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4