N-[(3S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 680334
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C/C=C/c1ccccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H26N2O2S/c1-3-8-16-13-19(14-17(16)18-22(2,20)21)12-7-11-15-9-5-4-6-10-15/h4-7,9-11,16-18H,3,8,12-14H2,1-2H3/b11-7+/t16-,17-/m1/s1
• InChIKey: LFSRPHZFOARQBY-FRFGOACMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.589851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10081209
• LogD (pH = 7.4): 1.8251433
• Log P: 2.3581226
• Molar Refractivity: 92.0989 cm^3
• Polarizability: 36.524662 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.11
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6