N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 846019
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-5-15-6-7-20-17(8-15)16(12-26-20)9-21(25)23-10-18(13(2)3)19(11-23)22-14(4)24/h6-8,12-13,18-19H,5,9-11H2,1-4H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: BETVQCYQNYSZJL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5494928
• LogD (pH = 7.4): 2.549493
• Log P: 2.549493
• Molar Refractivity: 100.9907 cm^3
• Polarizability: 40.250996 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.44
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5