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

• ChemBase ID: 778011
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CSc1ccncc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSc1ccncc1
• InChI: InChI=1S/C14H19N3O3S/c1-17-8-10(7-12(17)14(19)20-2)16-13(18)9-21-11-3-5-15-6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: WZCPUFRZCILKSG-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6817904
• LogD (pH = 7.4): -0.23835006
• Log P: -0.23014657
• Molar Refractivity: 80.7958 cm^3
• Polarizability: 31.851158 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -1.9
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6