(3aR,5R,6S,7aS)-2-(2-methyl-4-phenylpyridine-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 791447
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)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)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-13-20(17(7-8-22-13)14-5-3-2-4-6-14)21(26)23-11-15-9-18(24)19(25)10-16(15)12-23/h2-8,15-16,18-19,24-25H,9-12H2,1H3/t15-,16+,18+,19-
• InChIKey: HUXMIWAJZHNJQA-XHVUQVIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(2-methyl-4-phenylpyridine-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2-methyl-4-phenylpyridine-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82590204
• LogD (pH = 7.4): 0.930173
• Log P: 0.93169373
• Molar Refractivity: 99.4156 cm^3
• Polarizability: 39.49106 Å^3
• Polar Surface Area: 73.66 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: 0.38
• LOG S: -2.09
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2