(3S,4S)-1-(1,1-dioxo-1λ6-thiane-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 744192
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: N1(C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20N2O5S/c19-15(11-4-7-24(22,23)8-5-11)18-9-12(13(10-18)16(20)21)14-3-1-2-6-17-14/h1-3,6,11-13H,4-5,7-10H2,(H,20,21)/t12-,13-/m1/s1
• InChIKey: FZWDWGKJULSEDZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6208403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7808545
• LogD (pH = 7.4): -4.288283
• Log P: -1.967935
• Molar Refractivity: 85.9262 cm^3
• Polarizability: 34.239677 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.05
• LOG S: -0.88
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 3