(2S,4S)-4-amino-1-(3-methanesulfonylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 626947
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1(C(=O)c2cc(S(=O)(=O)C)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O4S/c1-10(2)18-15(20)14-8-12(17)9-19(14)16(21)11-5-4-6-13(7-11)24(3,22)23/h4-7,10,12,14H,8-9,17H2,1-3H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: RPKVCCQCMMEXON-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-methanesulfonylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(3-methanesulfonylbenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[3-(methylsulfonyl)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6853516
• LogD (pH = 7.4): -2.2192316
• Log P: -0.8571791
• Molar Refractivity: 91.166 cm^3
• Polarizability: 35.93031 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.18
• LOG S: -1.23
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4