2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 504044
• Molecular Formular: C18H19ClN2OS
• Molecular Mass: 346.87426
• Monoisotopic Mass: 346.09066192
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C(c2ncccc2)CCC1
• Canonical SMILES: Clc1ccccc1CSCC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H19ClN2OS/c19-15-7-2-1-6-14(15)12-23-13-18(22)21-11-5-9-17(21)16-8-3-4-10-20-16/h1-4,6-8,10,17H,5,9,11-13H2
• InChIKey: GSBVXXBGZYLTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-(1-{[(2-chlorobenzyl)thio]acetyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.447132
• LogD (pH = 7.4): 3.4612217
• Log P: 3.4614046
• Molar Refractivity: 95.4259 cm^3
• Polarizability: 37.318817 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.37
• LOG S: -3.31
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5