(3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 467416
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cscc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccsc1
• InChI: InChI=1S/C19H21NO4S/c1-24-15-4-2-3-14(9-15)16-10-20(11-17(16)19(22)23)18(21)6-5-13-7-8-25-12-13/h2-4,7-9,12,16-17H,5-6,10-11H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: RQXCZSJPYWVYOZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[3-(3-thienyl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.654708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6996067
• LogD (pH = 7.4): -0.078012004
• Log P: 2.6019692
• Molar Refractivity: 95.3447 cm^3
• Polarizability: 36.845486 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.42
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6