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

• ChemBase ID: 586697
• Molecular Formular: C15H19Cl2N3O2
• Molecular Mass: 344.23626
• Monoisotopic Mass: 343.08543222
• SMILES: N1(C(=O)c2c(Cl)cccc2Cl)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(Cl)cccc1Cl)N)C
• InChI: InChI=1S/C15H19Cl2N3O2/c1-8(2)19-14(21)12-6-9(18)7-20(12)15(22)13-10(16)4-3-5-11(13)17/h3-5,8-9,12H,6-7,18H2,1-2H3,(H,19,21)/t9-,12+/m1/s1
• InChIKey: LAQXUMNQRJEQRE-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,6-dichlorobenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,6-dichlorobenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2,6-dichlorobenzoyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4290388
• LogD (pH = 7.4): -0.22697404
• Log P: 1.5106016
• Molar Refractivity: 86.772 cm^3
• Polarizability: 33.74651 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.87
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3