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

• ChemBase ID: 691179
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-6-7-19(24-13)17-11-22(12-18(17)21-14(2)23)10-16-5-3-4-15(8-16)9-20/h3-8,17-18H,10-12H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: GDNWJWMGHLQXGS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7288855
• LogD (pH = 7.4): 1.0329014
• Log P: 1.7189106
• Molar Refractivity: 92.1277 cm^3
• Polarizability: 35.273247 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.28
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 4