(3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 554869
• Molecular Formular: C19H18ClNO5
• Molecular Mass: 375.80292
• Monoisotopic Mass: 375.08735036
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)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)c1cc(Cl)ccc1O
• InChI: InChI=1S/C19H18ClNO5/c1-26-13-4-2-3-11(7-13)15-9-21(10-16(15)19(24)25)18(23)14-8-12(20)5-6-17(14)22/h2-8,15-16,22H,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: PGABBFCMGFMGQM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8459785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6864737
• LogD (pH = 7.4): -0.0863704
• Log P: 3.3472726
• Molar Refractivity: 96.3722 cm^3
• Polarizability: 36.81055 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: 2.99
• LOG S: -3.91
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4