(3S,4R)-1-(2-hydroxy-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 550146
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H21NO5/c1-12-6-7-15(18(22)8-12)19(23)21-10-16(17(11-21)20(24)25)13-4-3-5-14(9-13)26-2/h3-9,16-17,22H,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JFKYSHCHQJXVJO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-hydroxy-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-hydroxy-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-hydroxy-4-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.830751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5834423
• LogD (pH = 7.4): -0.044947006
• Log P: 3.2566493
• Molar Refractivity: 96.6086 cm^3
• Polarizability: 36.66018 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.18
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4