N-[(3R,4S)-1-benzyl-4-propylpyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 695099
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)Cc1ccccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-3-7-16-13-20(12-15-8-5-4-6-9-15)14-17(16)19-18(21)10-11-24(2,22)23/h4-6,8-9,16-17H,3,7,10-14H2,1-2H3,(H,19,21)/t16-,17-/m0/s1
• InChIKey: IAFSDZVJGZFXHN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-benzyl-4-propylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-benzyl-4-propylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-1-benzyl-4-propyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8325206
• LogD (pH = 7.4): 0.75180215
• Log P: 1.0427274
• Molar Refractivity: 96.7696 cm^3
• Polarizability: 38.605232 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.91
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8