(3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 403113
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)NCC)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H18N2O3/c1-2-15-14(19)16-8-11(12(9-16)13(17)18)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,15,19)(H,17,18)/t11-,12+/m0/s1
• InChIKey: QJUXDBRKWCEHSN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(ethylamino)carbonyl]-4-phenyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4770675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11371103
• LogD (pH = 7.4): -1.8802041
• Log P: 0.94722855
• Molar Refractivity: 70.7748 cm^3
• Polarizability: 27.209808 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.67
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3