methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate

• ChemBase ID: 665367
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)COc1cnccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1cccnc1
• InChI: InChI=1S/C14H19N3O4/c1-17-8-10(6-12(17)14(19)20-2)16-13(18)9-21-11-4-3-5-15-7-11/h3-5,7,10,12H,6,8-9H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: SZBDFGOCVJLPHE-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(pyridin-3-yloxy)acetyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2786778
• LogD (pH = 7.4): -0.7176074
• Log P: -0.70470107
• Molar Refractivity: 74.3525 cm^3
• Polarizability: 29.511349 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -1.69
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6