1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 532396
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H23N3O2/c1-24-20-9-5-2-6-14(20)12-16(21(24)26)22(27)25-11-10-19-17(13-25)15-7-3-4-8-18(15)23-19/h3-4,7-8,12,23H,2,5-6,9-11,13H2,1H3
• InChIKey: WSQFUZGZVRCLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 1-methyl-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9714125
• LogD (pH = 7.4): 1.971413
• Log P: 1.971413
• Molar Refractivity: 107.0524 cm^3
• Polarizability: 41.06424 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.85
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 1