(3S,4R)-4-(2-methoxyphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 320852
• Molecular Formular: C16H21NO4S
• Molecular Mass: 323.40724
• Monoisotopic Mass: 323.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCSC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C16H21NO4S/c1-21-14-6-4-3-5-11(14)12-9-17(10-13(12)16(19)20)15(18)7-8-22-2/h3-6,12-13H,7-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: DFMVOOHHVLFHPK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-[3-(methylthio)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.253959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33300364
• LogD (pH = 7.4): -1.3952653
• Log P: 1.6007621
• Molar Refractivity: 85.9972 cm^3
• Polarizability: 33.497288 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.27
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6