(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 567001
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n[nH]c(c1)C(C)(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)17-9-14(20-21-17)10-22-11-15(16(12-22)18(23)24)13-7-5-4-6-8-13/h4-9,15-16H,10-12H2,1-3H3,(H,20,21)(H,23,24)/t15-,16+/m0/s1
• InChIKey: LRXZPWDLBSOFAH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.098798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32037228
• LogD (pH = 7.4): 0.289776
• Log P: 0.32042286
• Molar Refractivity: 94.5028 cm^3
• Polarizability: 36.369064 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -6.09
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5