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

• ChemBase ID: 678343
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ccc(cn1)CSC
• InChI: InChI=1S/C16H25N3OS/c1-4-5-14-9-19(10-15(14)18-12(2)20)16-7-6-13(8-17-16)11-21-3/h6-8,14-15H,4-5,9-11H2,1-3H3,(H,18,20)/t14-,15-/m1/s1
• InChIKey: ZCBPXJPBIIXKTD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.5
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.41

JChem

• Molar Refractivity: 89.7173 cm^3
• Polarizability: 34.362526 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.526968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.996487
• LogD (pH = 7.4): 2.6452477
• Log P: 2.6676292