2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 856594
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1C(CCC1)CCC)c1c2c(C(=O)N(C2)CCc2ncn(c2)C)ccc1
• Canonical SMILES: CCCC1CCCN1C(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-3-6-17-7-5-11-26(17)22(28)19-9-4-8-18-20(19)14-25(21(18)27)12-10-16-13-24(2)15-23-16/h4,8-9,13,15,17H,3,5-7,10-12,14H2,1-2H3
• InChIKey: HSDZKZPZGAXOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[2-(1-methylimidazol-4-yl)ethyl]-4-(2-propylpyrrolidine-1-carbonyl)-3H-isoindol-1-one
• Synonyms: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-[(2-propylpyrrolidin-1-yl)carbonyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901683
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5363852
• LogD (pH = 7.4): 2.2204661
• Log P: 2.2580853
• Molar Refractivity: 110.0823 cm^3
• Polarizability: 41.117382 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.45
• LOG S: -2.36
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6