N-[(3R,4S)-1-(4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 769667
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)CCCc2ccccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-3-8-16-13-20(14-17(16)19-24(2,22)23)18(21)12-7-11-15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,3,7-8,11-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: QJMOJEZQYGCAGU-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(4-phenylbutanoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9741017
• LogD (pH = 7.4): 1.973824
• Log P: 1.9741054
• Molar Refractivity: 95.3628 cm^3
• Polarizability: 38.220695 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.2
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7