2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase ID: 675588
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: N1(C(=O)CC(Nc2c(C#N)cccn2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cccnc1NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O/c19-15-5-1-3-13(9-15)6-8-23-12-16(10-17(23)24)22-18-14(11-20)4-2-7-21-18/h1-5,7,9,16H,6,8,10,12H2,(H,21,22)
• InChIKey: HHHOXXXLBIPESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• Synonyms: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.633324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5384605
• LogD (pH = 7.4): 2.539716
• Log P: 2.539732
• Molar Refractivity: 94.4032 cm^3
• Polarizability: 35.398914 Å^3
• Polar Surface Area: 69.02 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: 2.85
• LOG S: -4.38
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 5