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

• ChemBase ID: 662533
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C24H26N2O/c1-16-4-2-7-19(10-16)24-21(14-26-9-8-22(27)15-26)12-20-11-17-5-3-6-18(17)13-23(20)25-24/h2,4,7,10-13,22,27H,3,5-6,8-9,14-15H2,1H3/t22-/m0/s1
• InChIKey: GGGZDRPLPQLFIJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6255888
• LogD (pH = 7.4): 3.1569922
• Log P: 4.8845797
• Molar Refractivity: 110.0675 cm^3
• Polarizability: 45.078228 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -4.27
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3