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

• ChemBase ID: 487592
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H23NO3S/c1-20-13-6-3-5-12(9-13)14-10-17(7-4-8-21-2)11-15(14)16(18)19/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: IVEDWUSKUPVWOY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5315692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.410164
• LogD (pH = 7.4): -0.4080181
• Log P: -0.40708083
• Molar Refractivity: 86.4821 cm^3
• Polarizability: 33.786613 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -5.75
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7