(3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 592984
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-22-18(19-8-5-6-10-24(14)19)13-23-11-16(17(12-23)21(25)26)15-7-3-4-9-20(15)27-2/h3-10,16-17H,11-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: CAHIYMCWPVOOBQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2408013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1960511
• LogD (pH = 7.4): -0.8576856
• Log P: -0.8593092
• Molar Refractivity: 103.4546 cm^3
• Polarizability: 40.184067 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.74
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5