1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 371502
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)C(=O)c2cnccc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)C(=O)c1cccnc1)C
• InChI: InChI=1S/C20H23N3O2/c1-22(2)14-15-7-9-16(10-8-15)18-6-4-12-23(18)20(25)19(24)17-5-3-11-21-13-17/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3
• InChIKey: KRPOCXKSWWJPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxo-1-pyridin-3-ylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6115333
• LogD (pH = 7.4): 1.1658682
• Log P: 2.044659
• Molar Refractivity: 98.0809 cm^3
• Polarizability: 37.64539 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.57
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5