(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 754485
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO5/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(25-17)11-24-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: ARGJBIPMKIHFAJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[5-(methoxymethyl)-2-furoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.9239104
• Molar Refractivity: 92.0 cm^3
• Polarizability: 34.80211 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3837886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7773496
• LogD (pH = 7.4): -0.97653633

供应商提供(Chembridge)

• Log P: 2.1
• LOG S: -3.5
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1