(3aR,5R,6S,7aS)-2-(7,8-dimethylquinolin-4-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 476269
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(c2c3c(c(c(cc3)C)C)ncc2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1ccnc2c1ccc(c2C)C
• InChI: InChI=1S/C19H24N2O2/c1-11-3-4-15-16(5-6-20-19(15)12(11)2)21-9-13-7-17(22)18(23)8-14(13)10-21/h3-6,13-14,17-18,22-23H,7-10H2,1-2H3/t13-,14+,17+,18-
• InChIKey: GMASWNVTVOUEQX-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(7,8-dimethylquinolin-4-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(7,8-dimethylquinolin-4-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(7,8-dimethyl-4-quinolinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0336351
• LogD (pH = 7.4): 1.4569962
• Log P: 2.3653195
• Molar Refractivity: 91.4053 cm^3
• Polarizability: 36.12604 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.39
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 1