(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 709448
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-4-16-15(18(20)22(2)21-16)11-23-9-13(14(10-23)19(24)25)12-7-5-6-8-17(12)26-3/h5-8,13-14H,4,9-11H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: LTEWIGGVZZVFLG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2740402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11003041
• LogD (pH = 7.4): -0.12996101
• Log P: -0.109190285
• Molar Refractivity: 112.1851 cm^3
• Polarizability: 38.902943 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -6.42
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6