N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide

• ChemBase ID: 856521
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)COc1c(C)cccc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)COc1ccccc1C
• InChI: InChI=1S/C17H24N2O4S/c1-12-5-3-4-6-16(12)23-11-17(20)18-15-10-19(24(2,21)22)9-14(15)13-7-8-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: XATWGWJAEBCPNY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.7523985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6596776
• LogD (pH = 7.4): 0.6596775
• Log P: 0.6596777
• Molar Refractivity: 90.5876 cm^3
• Polarizability: 36.288296 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.52