methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 747925
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C16H23N3O5S/c1-4-25(22,23)18-12-7-5-11(6-8-12)15(20)17-13-9-14(16(21)24-3)19(2)10-13/h5-8,13-14,18H,4,9-10H2,1-3H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: QIRNWROKPDZZPW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-({4-[(ethylsulfonyl)amino]benzoyl}amino)-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.210546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7700461
• LogD (pH = 7.4): -0.28528202
• Log P: -0.26762143
• Molar Refractivity: 92.7734 cm^3
• Polarizability: 36.691174 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6