(3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 747812
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1oc2c(c1)cc(cc2)C
• InChI: InChI=1S/C22H21NO5/c1-13-7-8-18-14(9-13)10-20(28-18)21(24)23-11-16(17(12-23)22(25)26)15-5-3-4-6-19(15)27-2/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: NVMGIBRVFNSYGG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(5-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4980235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9474363
• LogD (pH = 7.4): 0.17876011
• Log P: 2.989339
• Molar Refractivity: 103.3463 cm^3
• Polarizability: 40.412544 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -4.0