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

• ChemBase ID: 778844
• Molecular Formular: C18H23NO5S
• Molecular Mass: 365.44392
• Monoisotopic Mass: 365.12969384
• SMILES: N1(C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O)C(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H23NO5S/c1-12-4-2-3-5-14(12)15-10-19(11-16(15)18(21)22)17(20)13-6-8-25(23,24)9-7-13/h2-5,13,15-16H,6-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NZPRCQZYLPGHGR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0915995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90819687
• LogD (pH = 7.4): -2.590632
• Log P: 0.5135745
• Molar Refractivity: 93.5992 cm^3
• Polarizability: 36.849995 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.64
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3