methyl (2S,4R)-1-methyl-4-[2-(propan-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxylate

• ChemBase ID: 523460
• Molecular Formular: C12H22N2O3S
• Molecular Mass: 274.37968
• Monoisotopic Mass: 274.13511357
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CSC(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSC(C)C
• InChI: InChI=1S/C12H22N2O3S/c1-8(2)18-7-11(15)13-9-5-10(12(16)17-4)14(3)6-9/h8-10H,5-7H2,1-4H3,(H,13,15)/t9-,10+/m1/s1
• InChIKey: JSFQNWJGPUCLFF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[2-(propan-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(isopropylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[(isopropylthio)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18641107
• LogD (pH = 7.4): 0.1684121
• Log P: 0.17546946
• Molar Refractivity: 72.2933 cm^3
• Polarizability: 28.697243 Å^3
• Polar Surface Area: 58.64 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: 1.08
• LOG S: -2.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6