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

• ChemBase ID: 772246
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-25-14-5-2-4-13(10-14)15-11-20(12-16(15)18(23)24)17(22)6-9-21-8-3-7-19-21/h2-5,7-8,10,15-16H,6,9,11-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: AXDZYPRXRCSSCS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9398546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6931324
• LogD (pH = 7.4): -2.3147662
• Log P: 0.79086083
• Molar Refractivity: 102.0177 cm^3
• Polarizability: 35.01408 Å^3
• Polar Surface Area: 84.66 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: 1.39
• LOG S: -2.89
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6