4-{1-[2-(1,1-dioxo-1λ6-thian-4-yl)acetyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 705136
• Molecular Formular: C18H23NO5S
• Molecular Mass: 365.44392
• Monoisotopic Mass: 365.12969384
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC(c3ccc(C(=O)O)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccc(cc1)C(=O)O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H23NO5S/c20-17(11-13-6-9-25(23,24)10-7-13)19-8-5-16(12-19)14-1-3-15(4-2-14)18(21)22/h1-4,13,16H,5-12H2,(H,21,22)
• InChIKey: GJANUXYLBDAVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9773444
• LogD (pH = 7.4): -2.6515489
• Log P: 0.46768552
• Molar Refractivity: 94.3034 cm^3
• Polarizability: 36.89497 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4