(1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 385825
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN[C@@H]1CC[C@H](CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc3CCCc3cc2cc1CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C26H30N2O2/c1-30-25-8-3-2-7-23(25)26-20(16-27-21-9-11-22(29)12-10-21)14-19-13-17-5-4-6-18(17)15-24(19)28-26/h2-3,7-8,13-15,21-22,27,29H,4-6,9-12,16H2,1H3/t21-,22-
• InChIKey: KOIGWIIGSOAOMX-HZCBDIJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[2-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7675323
• LogD (pH = 7.4): 2.4948874
• Log P: 4.9848914
• Molar Refractivity: 120.0196 cm^3
• Polarizability: 49.471806 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -4.97
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4