(3aR,5R,6S,7aS)-2-[(6-chloroquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 693577
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C18H21ClN2O2/c19-14-2-4-16-11(5-14)1-3-15(20-16)10-21-8-12-6-17(22)18(23)7-13(12)9-21/h1-5,12-13,17-18,22-23H,6-10H2/t12-,13+,17+,18-
• InChIKey: NGNBCFNVIBLKCM-VUWOVVPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(6-chloroquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(6-chloroquinolin-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(6-chloroquinolin-2-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.599065
• LogD (pH = 7.4): 1.1638676
• Log P: 1.8573462
• Molar Refractivity: 89.7196 cm^3
• Polarizability: 36.67994 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.61
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2