3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 449019
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c2c(nccc2)ccc1C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C18H25N3O/c1-14-6-7-17-15(5-4-9-19-17)16(14)11-21-10-8-18(22,13-21)12-20(2)3/h4-7,9,22H,8,10-13H2,1-3H3
• InChIKey: CVYFFPXUWKUWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(6-methyl-5-quinolinyl)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5619361
• LogD (pH = 7.4): -0.9653201
• Log P: 1.7862318
• Molar Refractivity: 90.3308 cm^3
• Polarizability: 36.437588 Å^3
• Polar Surface Area: 39.6 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: 1.38
• LOG S: -1.55
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4