(2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 377988
• Molecular Formular: C15H15ClFN3O2S
• Molecular Mass: 355.8149032
• Monoisotopic Mass: 355.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1sc2c(c1Cl)c(F)ccc2)N
• InChI: InChI=1S/C15H15ClFN3O2S/c1-19-14(21)9-5-7(18)6-20(9)15(22)13-12(16)11-8(17)3-2-4-10(11)23-13/h2-4,7,9H,5-6,18H2,1H3,(H,19,21)/t7-,9+/m1/s1
• InChIKey: VEOGVCPHBVNCNH-APPZFPTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.943694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6552976
• LogD (pH = 7.4): -0.453223
• Log P: 1.2843401
• Molar Refractivity: 86.1404 cm^3
• Polarizability: 34.06651 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.99
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2