(3S,4R)-4-(2-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 487066
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-6-16-13(9-20-21-16)18(23)22-10-14(15(11-22)19(24)25)12-7-4-5-8-17(12)26-2/h4-5,7-9,14-15H,3,6,10-11H2,1-2H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: XROHGSOGVQOFCN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8531404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31638566
• LogD (pH = 7.4): -1.2647746
• Log P: 1.8714833
• Molar Refractivity: 97.0933 cm^3
• Polarizability: 36.565804 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.41
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6