2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 748815
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c(c(cc(n1)CN1C[C@H]3[C@H](N(CC3)C)C1)O)c(ccc2C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O/c1-12-4-5-13(2)19-18(12)17(23)8-15(20-19)10-22-9-14-6-7-21(3)16(14)11-22/h4-5,8,14,16H,6-7,9-11H2,1-3H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: BJKZAVMHUFTHDY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 5,8-dimethyl-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.421065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4860489
• LogD (pH = 7.4): 0.98339397
• Log P: 2.6057684
• Molar Refractivity: 93.3336 cm^3
• Polarizability: 37.44725 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: 2.54
• LOG S: -2.63
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2