(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 464449
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)N(CC)C)(C(=O)O)C)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-5-18(3)15(20)13-11-17(2,16(21)22)19(4)14(13)12-9-7-6-8-10-12/h6-10,13-14H,5,11H2,1-4H3,(H,21,22)/t13-,14-,17-/m0/s1
• InChIKey: BKXXLVHPHSQTIT-ZQIUZPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[ethyl(methyl)amino]carbonyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.761324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85182077
• LogD (pH = 7.4): -0.8523187
• Log P: -0.85179126
• Molar Refractivity: 84.8052 cm^3
• Polarizability: 33.102024 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -4.85
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4