2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 736145
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O2/c25-21-13-24(12-15-5-1-2-6-16(15)21)22(26)14-9-10-20-18(11-14)17-7-3-4-8-19(17)23-20/h1-2,5-6,9-11,21,23,25H,3-4,7-8,12-13H2
• InChIKey: LYUMFJKALXOJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4317136
• LogD (pH = 7.4): 3.4317136
• Log P: 3.4317136
• Molar Refractivity: 102.6597 cm^3
• Polarizability: 39.860916 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.56
• LOG S: -4.59
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1