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

• ChemBase ID: 335291
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C18H28N2O5S/c1-5-6-14-11-20(12-16(14)19-26(4,22)23)18(21)9-13-7-8-15(24-2)10-17(13)25-3/h7-8,10,14,16,19H,5-6,9,11-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: MPPCVOZRXNJLHJ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76962185
• LogD (pH = 7.4): 0.76934403
• Log P: 0.7696254
• Molar Refractivity: 99.0872 cm^3
• Polarizability: 39.616966 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7