1-tert-butyl-4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase ID: 672380
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1CN(C(=O)C1)C(C)(C)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-20(2,3)24-10-12(8-18(24)25)19(26)23-7-6-17-15(11-23)14-9-13(21)4-5-16(14)22-17/h4-5,9,12,22H,6-8,10-11H2,1-3H3
• InChIKey: AQCWQGUTGLTNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8755558
• LogD (pH = 7.4): 1.8755559
• Log P: 1.8755559
• Molar Refractivity: 102.4631 cm^3
• Polarizability: 40.44564 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -4.3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2