methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 365792
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC(=O)Nc1c(C)nn(c1C)CC)O
• InChI: InChI=1S/C15H24N4O4/c1-5-19-10(3)14(9(2)17-19)16-13(21)8-18-7-11(20)6-12(18)15(22)23-4/h11-12,20H,5-8H2,1-4H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: ANEVWTKALDCYAD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-{2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.42572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71528226
• LogD (pH = 7.4): -0.6884051
• Log P: -0.6880123
• Molar Refractivity: 97.2011 cm^3
• Polarizability: 32.46418 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.94
• LOG S: -2.07
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6