1-(2-methylpropyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase ID: 436147
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)10-23-11-14(9-19(23)24)20(25)22-8-7-16-15-5-3-4-6-17(15)21-18(16)12-22/h3-6,13-14,21H,7-12H2,1-2H3
• InChIKey: ISFTXXDDNVWMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.690556
• LogD (pH = 7.4): 1.6905562
• Log P: 1.6905562
• Molar Refractivity: 97.4865 cm^3
• Polarizability: 38.5865 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -3.19
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2