N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 331097
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C20H25N3OS/c1-22(15-16-7-5-9-18(13-16)25-2)20(24)19(23-11-3-4-12-23)17-8-6-10-21-14-17/h5-10,13-14,19H,3-4,11-12,15H2,1-2H3
• InChIKey: YWGOXTPRWHOFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86513853
• LogD (pH = 7.4): 2.4712787
• Log P: 2.785807
• Molar Refractivity: 104.8018 cm^3
• Polarizability: 40.649033 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -2.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6