1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase ID: 825706
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H22ClN3O2/c1-12-8-15(14-9-13(19)4-5-16(14)20-12)17(23)22-7-6-18(24,11-22)10-21(2)3/h4-5,8-9,24H,6-7,10-11H2,1-3H3
• InChIKey: XVHNBRFEGHVTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• Synonyms: 1-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.831672
• LogD (pH = 7.4): -0.23328921
• Log P: 1.3648208
• Molar Refractivity: 95.015 cm^3
• Polarizability: 37.710526 Å^3
• Polar Surface Area: 56.67 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: 0.6
• LOG S: -2.25
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3