3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide

• ChemBase ID: 502926
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: n1c2c(ccc1CN1CC(CNC(=O)C=C(C)C)CC1)cccc2
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H25N3O/c1-15(2)11-20(24)21-12-16-9-10-23(13-16)14-18-8-7-17-5-3-4-6-19(17)22-18/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: XQQIINPXLANQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide
• IUPAC Traditional name: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide
• Synonyms: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.915132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14296943
• LogD (pH = 7.4): 1.9090198
• Log P: 2.6276717
• Molar Refractivity: 97.5468 cm^3
• Polarizability: 39.0206 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.37
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5