N-[(3S,4R)-1-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 769119
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1c[nH]c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H25N3O3/c1-4-5-14-10-23(11-18(14)22-13(3)24)20(26)16-9-21-17-7-6-12(2)8-15(17)19(16)25/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,18-/m1/s1
• InChIKey: ZVWTYQBVBLYSRW-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(6-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.058563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0283785
• LogD (pH = 7.4): 1.9480593
• Log P: 2.0295296
• Molar Refractivity: 101.3284 cm^3
• Polarizability: 37.947403 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.88
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4