N-[(3S,4R)-4-(propan-2-yl)-1-(quinolin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 746444
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-12(2)15-10-21(11-17(15)20-13(3)22)18-8-9-19-16-7-5-4-6-14(16)18/h4-9,12,15,17H,10-11H2,1-3H3,(H,20,22)/t15-,17+/m0/s1
• InChIKey: ZGYVIJDIVMOZEV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-(quinolin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(quinolin-4-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(4-quinolinyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1041502
• LogD (pH = 7.4): 1.7753589
• Log P: 2.4199202
• Molar Refractivity: 87.9341 cm^3
• Polarizability: 35.156624 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3