methyl (2S,4R)-4-[2-(1H-indazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 700877
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1(ncc2c1cccc2)CC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C16H20N4O3/c1-19-9-12(7-14(19)16(22)23-2)18-15(21)10-20-13-6-4-3-5-11(13)8-17-20/h3-6,8,12,14H,7,9-10H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: GFPRFFJTUNGTNP-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[2-(1H-indazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(indazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(1H-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42423958
• LogD (pH = 7.4): 0.10401699
• Log P: 0.11738055
• Molar Refractivity: 95.2773 cm^3
• Polarizability: 33.985046 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5