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

• ChemBase ID: 524852
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)Cc2onc(c2)C)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-5-11-8-17(9-13(11)16-22(3,19)20)14(18)7-12-6-10(2)15-21-12/h6,11,13,16H,4-5,7-9H2,1-3H3/t11-,13-/m0/s1
• InChIKey: IYOUXXJFNIAMGH-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49912366
• LogD (pH = 7.4): -0.49939677
• 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: 0.25
• LOG S: -3.13
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5