(3S,4S)-1-[4-(methylcarbamoyl)benzenesulfonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 674177
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1C[C@@H](C(=O)O)[C@@H](C1)CCC)c1ccc(C(=O)NC)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C16H22N2O5S/c1-3-4-12-9-18(10-14(12)16(20)21)24(22,23)13-7-5-11(6-8-13)15(19)17-2/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)/t12-,14-/m1/s1
• InChIKey: ITYYPLRUYVJTQG-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(methylcarbamoyl)benzenesulfonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[4-(methylcarbamoyl)benzenesulfonyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-({4-[(methylamino)carbonyl]phenyl}sulfonyl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5510488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80305636
• LogD (pH = 7.4): -2.2200027
• Log P: 1.1395047
• Molar Refractivity: 89.2849 cm^3
• Polarizability: 34.890377 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.33
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5