N-[(3R,4S)-1-(4-chlorobenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 393788
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2O3S/c1-3-4-12-9-18(10-15(12)17-11(2)19)22(20,21)14-7-5-13(16)6-8-14/h5-8,12,15H,3-4,9-10H2,1-2H3,(H,17,19)/t12-,15-/m0/s1
• InChIKey: SEYBMQHNWGFYIL-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-chlorobenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-chlorobenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[(4-chlorophenyl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9691988
• LogD (pH = 7.4): 1.969199
• Log P: 1.969199
• Molar Refractivity: 86.3927 cm^3
• Polarizability: 34.583958 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4