(2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase ID: 497199
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(23)21-12-6-15(18(24)20-2)22(3)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
• InChIKey: CFSBJDCWVCUSQK-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino}-N,1-dimethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.066509284
• LogD (pH = 7.4): 1.2820613
• Log P: 1.3778365
• Molar Refractivity: 95.9061 cm^3
• Polarizability: 38.131252 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.58
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4