N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 668670
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: n1(CC(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)nccc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nccc1C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-14-10-19(8-9-24(3,22)23)11-15(14)18-16(21)12-20-13(2)6-7-17-20/h6-7,14-15H,4-5,8-12H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: GLIANQSURYCUNG-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: 2-(5-methyl-1H-pyrazol-1-yl)-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7488614
• LogD (pH = 7.4): -0.57494354
• Log P: -0.48961625
• Molar Refractivity: 105.1861 cm^3
• Polarizability: 37.214825 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.13
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8