2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one

• ChemBase ID: 677173
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H19N3O2S/c1-15(2)14(20)17-12(9-21-15)13(19)18-7-10(8-18)11-5-3-4-6-16-11/h3-6,10,12H,7-9H2,1-2H3,(H,17,20)
• InChIKey: HNVDDXMETFEXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]thiomorpholin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.904443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2807328
• LogD (pH = 7.4): 0.31315583
• Log P: 0.31370875
• Molar Refractivity: 81.4505 cm^3
• Polarizability: 31.887897 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.67
• LOG S: -0.86
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2