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

• ChemBase ID: 492165
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H24ClN3O3/c1-4-21-19(25)16-7-13(9-23(16)3)22-18(24)6-12-10-26-17-5-11(2)15(20)8-14(12)17/h5,8,10,13,16H,4,6-7,9H2,1-3H3,(H,21,25)(H,22,24)/t13-,16+/m1/s1
• InChIKey: XVRABBNXXDSSIV-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41136268
• LogD (pH = 7.4): 1.6363392
• Log P: 1.7346444
• Molar Refractivity: 100.6547 cm^3
• Polarizability: 39.968967 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.13
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5