2-{2-cyclobutanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 462567
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12C(N(C(=O)C3CCC3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C1CCC1
• InChI: InChI=1S/C21H21N3O/c25-21(14-6-5-7-14)24-13-11-16-15-8-1-2-9-17(15)23-19(16)20(24)18-10-3-4-12-22-18/h1-4,8-10,12,14,20,23H,5-7,11,13H2
• InChIKey: FDCGIAOWWOXMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-cyclobutanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-cyclobutanecarbonyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-(cyclobutylcarbonyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2193007
• LogD (pH = 7.4): 3.2247128
• Log P: 3.2247822
• Molar Refractivity: 96.8245 cm^3
• Polarizability: 38.733562 Å^3
• Polar Surface Area: 48.99 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: 1.6
• LOG S: -4.96
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2