(3S,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 526779
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H22N2O3/c1-2-15-16-10-6-7-11-19(16)23-20(15)21(25)24-12-17(18(13-24)22(26)27)14-8-4-3-5-9-14/h3-11,17-18,23H,2,12-13H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: JRWGXOXUXTXRFP-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.419705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4177864
• LogD (pH = 7.4): 0.6584826
• Log P: 3.5312176
• Molar Refractivity: 103.7295 cm^3
• Polarizability: 40.560608 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.95
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4