2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide

• ChemBase ID: 548931
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-13-6-7-17-16(10-13)20(14(2)15(3)22-17)21(25)23-18-11-26-12-19(18)24-8-4-5-9-24/h6-7,10,18-19H,4-5,8-9,11-12H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: LPVNJCJUGULMSL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2352713
• LogD (pH = 7.4): 2.006713
• Log P: 2.6889055
• Molar Refractivity: 102.6033 cm^3
• Polarizability: 40.571217 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3