3-[1-(1-methanesulfonylpyrrolidine-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 765540
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S(=O)(=O)(N1C(C(=O)N2CC(C2)c2cnccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C14H19N3O3S/c1-21(19,20)17-7-3-5-13(17)14(18)16-9-12(10-16)11-4-2-6-15-8-11/h2,4,6,8,12-13H,3,5,7,9-10H2,1H3
• InChIKey: NGKGJRXXRHFIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methanesulfonylpyrrolidine-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(1-methanesulfonylpyrrolidine-2-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 3-{1-[1-(methylsulfonyl)prolyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.583183
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1524836
• LogD (pH = 7.4): -1.069065
• Log P: -1.067861
• Molar Refractivity: 78.0977 cm^3
• Polarizability: 31.11879 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.62
• LOG S: -0.94
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2