4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 469457
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)C2CCS(=O)(=O)CC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20FN3O3S/c18-12-3-4-13-14(10-12)20-16(19-13)15-2-1-7-21(15)17(22)11-5-8-25(23,24)9-6-11/h3-4,10-11,15H,1-2,5-9H2,(H,19,20)
• InChIKey: PJAZKMTXAURGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 2-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4520576
• LogD (pH = 7.4): 0.55967
• Log P: 0.5612803
• Molar Refractivity: 90.7173 cm^3
• Polarizability: 36.687515 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.26
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2