6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 647771
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H25N3O2/c1-4-13-5-6-18-16(8-13)17(7-12(2)20-18)19(24)21-14-9-15(11-23)22(3)10-14/h5-8,14-15,23H,4,9-11H2,1-3H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: JLNXRTABDYLLCC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• Synonyms: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8845415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8201558
• LogD (pH = 7.4): 0.94578207
• Log P: 1.6310885
• Molar Refractivity: 94.7363 cm^3
• Polarizability: 37.620827 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.49
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4