2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine

• ChemBase ID: 376580
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1C(C(=O)N2CC(C2)Oc2c(cccc2C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H24N2O4S/c1-12-6-4-7-13(2)16(12)23-14-10-18(11-14)17(20)15-8-5-9-19(15)24(3,21)22/h4,6-7,14-15H,5,8-11H2,1-3H3
• InChIKey: XFUFYGASHVQGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine
• IUPAC Traditional name: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine
• Synonyms: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-(methylsulfonyl)pyrrolidine (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.542767
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2073838
• LogD (pH = 7.4): 1.2073838
• Log P: 1.2073838
• Molar Refractivity: 91.1826 cm^3
• Polarizability: 36.214676 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.09
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3