(2S,4R)-4-amino-1-[2-(2,6-dichlorophenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 348192
• Molecular Formular: C16H21Cl2N3O2
• Molecular Mass: 358.26284
• Monoisotopic Mass: 357.10108229
• SMILES: N1(C(=O)Cc2c(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)Cc1c(Cl)cccc1Cl)N)C
• InChI: InChI=1S/C16H21Cl2N3O2/c1-9(2)20-16(23)14-6-10(19)8-21(14)15(22)7-11-12(17)4-3-5-13(11)18/h3-5,9-10,14H,6-8,19H2,1-2H3,(H,20,23)/t10-,14+/m1/s1
• InChIKey: CXACDJZRRDZEQF-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2,6-dichlorophenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(2,6-dichlorophenyl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2,6-dichlorophenyl)acetyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.448944
• LogD (pH = 7.4): -0.24714914
• Log P: 1.490767
• Molar Refractivity: 90.8234 cm^3
• Polarizability: 35.75437 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.31
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4