2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 736561
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H23N3O/c1-12-3-4-16-15(7-12)18(22)8-14(19-16)10-21-9-13-5-6-20(2)17(13)11-21/h3-4,7-8,13,17H,5-6,9-11H2,1-2H3,(H,19,22)/t13-,17+/m0/s1
• InChIKey: SHEBBJDXYMOFLU-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 6-methyl-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9969024
• LogD (pH = 7.4): 0.48096007
• Log P: 2.0543065
• Molar Refractivity: 88.2924 cm^3
• Polarizability: 35.680546 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.14
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2