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

• ChemBase ID: 508297
• Molecular Formular: C15H22ClN3O3S
• Molecular Mass: 359.87148
• Monoisotopic Mass: 359.10704026
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1cc(c(cc1)C)Cl
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(c(c1)Cl)C)C(=O)NC(C)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-9(2)18-15(20)14-6-11(17)8-19(14)23(21,22)12-5-4-10(3)13(16)7-12/h4-5,7,9,11,14H,6,8,17H2,1-3H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: QZXIQAZIWHLSFN-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-chloro-4-methylbenzenesulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3-chloro-4-methylbenzenesulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(3-chloro-4-methylphenyl)sulfonyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.42

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.152633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.758604
• LogD (pH = 7.4): -0.5355851
• Log P: 1.1753689
• Molar Refractivity: 90.0879 cm^3
• Polarizability: 36.035736 Å^3
• Polar Surface Area: 92.5 Å^2