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

• ChemBase ID: 406037
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)COc2cc(c(cc2)C)C)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-5-6-15-10-20(11-17(15)19-25(4,22)23)18(21)12-24-16-8-7-13(2)14(3)9-16/h7-9,15,17,19H,5-6,10-12H2,1-4H3/t15-,17-/m1/s1
• InChIKey: UCTTZDSHRRWLSR-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.794371
• LogD (pH = 7.4): 1.7940928
• Log P: 1.7943745
• Molar Refractivity: 97.4834 cm^3
• Polarizability: 38.765182 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6