N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 529486
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C19H30N2O3S/c1-6-7-14-10-21(12-16(14)20-13(2)22)11-15-8-18(24-4)19(25-5)9-17(15)23-3/h8-9,14,16H,6-7,10-12H2,1-5H3,(H,20,22)/t14-,16-/m1/s1
• InChIKey: HJCANIIPQYXYHO-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5141739
• LogD (pH = 7.4): 2.175691
• Log P: 2.5660427
• Molar Refractivity: 103.8646 cm^3
• Polarizability: 40.670498 Å^3
• Polar Surface Area: 50.8 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: 2.6
• LOG S: -4.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8