(3aR,5S,6S,7aS)-2-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 784976
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: n1(c(CN2C[C@H]3[C@@H](C2)C[C@@H]([C@H](C3)O)O)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c19-14-3-4-18(20-8-14)22-5-1-2-15(22)11-21-9-12-6-16(23)17(24)7-13(12)10-21/h1-5,8,12-13,16-17,23-24H,6-7,9-11H2/t12-,13+,16-,17-/m0/s1
• InChIKey: LIZPXHRVPWXBAZ-RMHZUWNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6671519
• LogD (pH = 7.4): 1.1039336
• Log P: 1.8765246
• Molar Refractivity: 104.107 cm^3
• Polarizability: 36.50057 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -1.46
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3