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

• ChemBase ID: 363281
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CCn1nccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H23N3O5/c1-26-16-6-3-5-13(18(16)27-2)14-11-21(12-15(14)19(24)25)17(23)7-10-22-9-4-8-20-22/h3-6,8-9,14-15H,7,10-12H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CKAGGUYNZPVLDG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8293152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9592158
• LogD (pH = 7.4): -2.528946
• Log P: 0.6196791
• Molar Refractivity: 108.4809 cm^3
• Polarizability: 37.558758 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -2.96
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7