methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 634356
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1([nH]nc2c1CCCC2)C(=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)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H22N4O3/c1-19-8-9(7-12(19)15(21)22-2)16-14(20)13-10-5-3-4-6-11(10)17-18-13/h9,12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t9-,12+/m1/s1
• InChIKey: DOETZJOOCDEXDY-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-[(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)amino]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.046007533
• LogD (pH = 7.4): 0.39084136
• Log P: 0.4005975
• Molar Refractivity: 81.8411 cm^3
• Polarizability: 30.973978 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -2.85
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4