(3S,4R)-4-(2-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 676321
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(24-17)11-25-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: UVBDVWPKCCUBCC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4583015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6852039
• LogD (pH = 7.4): -0.07913369
• Log P: 2.7632551
• Molar Refractivity: 98.0824 cm^3
• Polarizability: 37.14906 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5