methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 501764
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(NC)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1NC
• InChI: InChI=1S/C15H21N3O3/c1-16-12-7-5-4-6-11(12)14(19)17-10-8-13(15(20)21-3)18(2)9-10/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,19)/t10-,13+/m1/s1
• InChIKey: SNNKUIYOKYSJJK-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[2-(methylamino)benzoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47889498
• LogD (pH = 7.4): 0.9615892
• Log P: 0.9730203
• Molar Refractivity: 81.4116 cm^3
• Polarizability: 30.615665 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5