3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 550692
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(CC1)(O)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-17-4-2-7-20(10-17)24-22(14-27-9-8-25(29,15-27)16-28)12-21-11-18-5-3-6-19(18)13-23(21)26-24/h2,4,7,10-13,28-29H,3,5-6,8-9,14-16H2,1H3
• InChIKey: XFGQQLLETVCTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8965619
• LogD (pH = 7.4): 2.4703724
• Log P: 4.1182466
• Molar Refractivity: 116.2494 cm^3
• Polarizability: 47.479137 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -3.94
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4