(2S,4S)-4-amino-N-(propan-2-yl)-1-(propane-2-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 573646
• Molecular Formular: C11H23N3O3S
• Molecular Mass: 277.38362
• Monoisotopic Mass: 277.14601261
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C11H23N3O3S/c1-7(2)13-11(15)10-5-9(12)6-14(10)18(16,17)8(3)4/h7-10H,5-6,12H2,1-4H3,(H,13,15)/t9-,10-/m0/s1
• InChIKey: PINYOLUOIYWYMZ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-(propane-2-sulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(propane-2-sulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-(isopropylsulfonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9129133
• LogD (pH = 7.4): -2.6901753
• Log P: -0.97886187
• Molar Refractivity: 69.5079 cm^3
• Polarizability: 28.362873 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.59
• LOG S: -2.03
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3