(2S,4S)-4-amino-1-(2,6-dichlorobenzenesulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 769175
• Molecular Formular: C14H19Cl2N3O3S
• Molecular Mass: 380.28996
• Monoisotopic Mass: 379.05241784
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1c(Cl)cccc1Cl
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1c(Cl)cccc1Cl)N)C
• InChI: InChI=1S/C14H19Cl2N3O3S/c1-8(2)18-14(20)12-6-9(17)7-19(12)23(21,22)13-10(15)4-3-5-11(13)16/h3-5,8-9,12H,6-7,17H2,1-2H3,(H,18,20)/t9-,12-/m0/s1
• InChIKey: UWZLFYLRRPKSLF-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,6-dichlorobenzenesulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,6-dichlorobenzenesulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2,6-dichlorophenyl)sulfonyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.66798
• LogD (pH = 7.4): -0.44495842
• Log P: 1.2659922
• Molar Refractivity: 89.8515 cm^3
• Polarizability: 36.2665 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: 1.17
• LOG S: -2.97
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3