N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 487599
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(c2nc3c(nc2)cccc3)C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-7-8-18(25-12)14-10-23(11-17(14)21-13(2)24)19-9-20-15-5-3-4-6-16(15)22-19/h3-9,14,17H,10-11H2,1-2H3,(H,21,24)/t14-,17-/m1/s1
• InChIKey: JUBWORBHOWZKPP-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(2-quinoxalinyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9489007
• LogD (pH = 7.4): 1.9497409
• Log P: 1.9497516
• Molar Refractivity: 93.9979 cm^3
• Polarizability: 36.93782 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.48
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3