N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase ID: 785101
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2onc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1onc(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-5-11-8-17(22(3,19)20)9-13(11)15-14(18)7-12-6-10(2)16-21-12/h6,11,13H,4-5,7-9H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
• InChIKey: NAPXJDFBGKADMV-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• Synonyms: 2-(3-methyl-5-isoxazolyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49912015
• LogD (pH = 7.4): -0.4991154
• Log P: -0.49911532
• Molar Refractivity: 82.0718 cm^3
• Polarizability: 32.387764 Å^3
• Polar Surface Area: 92.51 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: 0.13
• LOG S: -3.02
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5