(3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 717448
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C16H20N4O4S/c1-3-20-15(8-11(2)18-20)25(23,24)19-9-12(13(10-19)16(21)22)14-6-4-5-7-17-14/h4-8,12-13H,3,9-10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: PNQRRRCXWUHYJK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4169276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6647551
• LogD (pH = 7.4): -3.0520513
• Log P: -0.79561365
• Molar Refractivity: 101.0678 cm^3
• Polarizability: 35.58007 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -0.48
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4