(2S,4S)-4-amino-N-(propan-2-yl)-1-(quinoline-8-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 705075
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1c2ncccc2ccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1cccc2c1nccc2)C(=O)NC(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-11(2)20-17(22)14-9-13(18)10-21(14)25(23,24)15-7-3-5-12-6-4-8-19-16(12)15/h3-8,11,13-14H,9-10,18H2,1-2H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: PYLXBFTWGCDTFE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-(quinoline-8-sulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(quinoline-8-sulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-(quinolin-8-ylsulfonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7184193
• LogD (pH = 7.4): -1.4953969
• Log P: 0.21555746
• Molar Refractivity: 94.1632 cm^3
• Polarizability: 38.96174 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -2.19
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3