(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 705016
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)N(C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(24)18-8-15(21)20-9-13(14(10-20)16(22)23)11-5-4-6-12(7-11)25-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,24)(H,22,23)/t13-,14+/m0/s1
• InChIKey: SPKLTRZQBUJUMV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9155958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0395248
• LogD (pH = 7.4): -3.6543221
• Log P: -0.44885787
• Molar Refractivity: 90.1896 cm^3
• Polarizability: 34.68909 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.47
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5