2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 656068
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(c2ncccc2)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C16H18N2O2S/c1-21-11-12-7-8-15(20-12)16(19)18-10-4-6-14(18)13-5-2-3-9-17-13/h2-3,5,7-9,14H,4,6,10-11H2,1H3
• InChIKey: XFVHNZBGMYSSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{5-[(methylthio)methyl]-2-furoyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1583722
• LogD (pH = 7.4): 2.172451
• Log P: 2.1726336
• Molar Refractivity: 84.0675 cm^3
• Polarizability: 32.10936 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -1.18
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4