(3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol

• ChemBase ID: 338367
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: n1c(c(CN([C@@H]2[C@@H](O)COC2)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-16-5-3-8-19(9-16)25-21(13-27(2)23-14-29-15-24(23)28)11-20-10-17-6-4-7-18(17)12-22(20)26-25/h3,5,8-12,23-24,28H,4,6-7,13-15H2,1-2H3/t23-,24-/m0/s1
• InChIKey: ZGAADQYHPGFSIA-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-(methyl{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amino)tetrahydro-3-furanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.984009
• LogD (pH = 7.4): 3.7400806
• Log P: 4.8374114
• Molar Refractivity: 115.9158 cm^3
• Polarizability: 47.55561 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -4.82
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4