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

• ChemBase ID: 834078
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c(c1C)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H25N3O4/c1-12-13(2)21-22-17(12)8-9-19(24)23-10-15(16(11-23)20(25)26)14-6-4-5-7-18(14)27-3/h4-7,15-16H,8-11H2,1-3H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
• InChIKey: OBTWHJJYJCVXFP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8940597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08611715
• LogD (pH = 7.4): -1.5118041
• Log P: 1.5848937
• Molar Refractivity: 101.6934 cm^3
• Polarizability: 38.52942 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: 2.38
• LOG S: -3.94
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6