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

• ChemBase ID: 336849
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-3-21-10-13(8-19-21)9-20-11-15(16(12-20)18(22)23)14-6-4-5-7-17(14)24-2/h4-8,10,15-16H,3,9,11-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JZOBWBXLCDICJL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1060703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9062742
• LogD (pH = 7.4): -0.91442925
• Log P: -0.90554684
• Molar Refractivity: 102.9094 cm^3
• Polarizability: 35.211044 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: 1.46
• LOG S: -4.92
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6