(2S,4S)-4-amino-1-(2,5-dimethoxybenzenesulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 429722
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N)OC
• InChI: InChI=1S/C16H25N3O5S/c1-10(2)18-16(20)13-7-11(17)9-19(13)25(21,22)15-8-12(23-3)5-6-14(15)24-4/h5-6,8,10-11,13H,7,9,17H2,1-4H3,(H,18,20)/t11-,13-/m0/s1
• InChIKey: FIGUMEVVSGFQON-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,5-dimethoxybenzenesulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,5-dimethoxybenzenesulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2,5-dimethoxyphenyl)sulfonyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548242
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1914127
• LogD (pH = 7.4): -1.9683938
• Log P: -0.25743973
• Molar Refractivity: 93.1683 cm^3
• Polarizability: 37.45042 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 5