1-{3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 517325
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCN2C(=O)CCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-13-6-7-14-15(12-13)21-19(20-14)16-4-2-10-23(16)18(25)8-11-22-9-3-5-17(22)24/h6-7,12,16H,2-5,8-11H2,1H3,(H,20,21)
• InChIKey: MPPKRPCINICXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.052243
• LogD (pH = 7.4): 1.2120078
• Log P: 1.2145452
• Molar Refractivity: 94.7318 cm^3
• Polarizability: 37.618732 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.69
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4