[(3S,4S)-4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 629391
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@H]([C@@H](C1)CO)CO)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-17-4-2-7-20(8-17)26-22(12-28-13-23(15-29)24(14-28)16-30)10-21-9-18-5-3-6-19(18)11-25(21)27-26/h2,4,7-11,23-24,29-30H,3,5-6,12-16H2,1H3/t23-,24-/m0/s1
• InChIKey: ROGXMGJNNQPQDH-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3S*,4S*)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3,4-pyrrolidinediyl)dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5973278
• LogD (pH = 7.4): 1.9143741
• Log P: 3.9719791
• Molar Refractivity: 121.3526 cm^3
• Polarizability: 49.326122 Å^3
• Polar Surface Area: 56.59 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: 3.19
• LOG S: -3.85
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5