(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid

• ChemBase ID: 696973
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O)N
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C12H16N2O5S/c1-19-9-4-2-3-8(5-9)10-6-14(20(13,17)18)7-11(10)12(15)16/h2-5,10-11H,6-7H2,1H3,(H,15,16)(H2,13,17,18)/t10-,11+/m0/s1
• InChIKey: HJCRJWYDXMTCCK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(aminosulfonyl)-4-(3-methoxyphenyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7417665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1768508
• LogD (pH = 7.4): -3.7066154
• Log P: -0.4183968
• Molar Refractivity: 71.2917 cm^3
• Polarizability: 28.788685 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.02
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3