N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 854647
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C20H27N3O2/c1-6-25-18-11-23(5)10-17(18)22-20(24)19-13(3)14(4)21-16-8-7-12(2)9-15(16)19/h7-9,17-18H,6,10-11H2,1-5H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: KJYIWTCELHKJIS-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.433553
• LogD (pH = 7.4): 2.153519
• Log P: 2.639916
• Molar Refractivity: 99.8109 cm^3
• Polarizability: 39.46079 Å^3
• Polar Surface Area: 54.46 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: 2.38
• LOG S: -3.72
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4