6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide

• ChemBase ID: 509181
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1cc(C(=O)NC[C@@H]2C[C@@H](CN2)F)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H22FN3O/c1-3-12-4-5-17-15(7-12)16(6-11(2)22-17)18(23)21-10-14-8-13(19)9-20-14/h4-7,13-14,20H,3,8-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: UZGCJIQTFPZPFE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide
• Synonyms: 6-ethyl-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86965233
• LogD (pH = 7.4): 0.6555107
• Log P: 2.1391323
• Molar Refractivity: 87.7495 cm^3
• Polarizability: 34.827614 Å^3
• Polar Surface Area: 54.02 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: 2.29
• LOG S: -3.46
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4