(3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 360885
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-20-8-3-2-7-17(20)18-13-22(14-19(18)21(24)25)12-15-5-4-6-16(11-15)27-10-9-23/h2-8,11,18-19,23H,9-10,12-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: QYLJNDPLNNYKBU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(2-hydroxyethoxy)benzyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1617937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5395785
• LogD (pH = 7.4): -0.5415238
• Log P: -0.53854954
• Molar Refractivity: 102.0129 cm^3
• Polarizability: 39.778057 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -5.62
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8