(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 833317
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1([C@@](C[C@H](C(=O)N2CC(n3nccc3)C2)[C@@H]1c1ccccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-20(19(26)27)11-16(17(22(20)2)14-7-4-3-5-8-14)18(25)23-12-15(13-23)24-10-6-9-21-24/h3-10,15-17H,11-13H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: JZRSJUPXDKBVEG-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2587076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0910846
• LogD (pH = 7.4): -1.0914959
• Log P: -1.0909866
• Molar Refractivity: 110.7502 cm^3
• Polarizability: 38.79026 Å^3
• Polar Surface Area: 78.67 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: 1.2
• LOG S: -4.98
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4