(3aR,5S,6S,7aS)-2-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 433914
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc(c(OC(CC)C)cc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C19H28ClNO3/c1-3-12(2)24-19-5-4-13(6-16(19)20)9-21-10-14-7-17(22)18(23)8-15(14)11-21/h4-6,12,14-15,17-18,22-23H,3,7-11H2,1-2H3/t12?,14-,15+,17-,18-/m0/s1
• InChIKey: KCTMXRGYXOCADK-DVQQRQNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[3-chloro-4-(sec-butoxy)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(4-sec-butoxy-3-chlorobenzyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.050669264
• LogD (pH = 7.4): 1.7123144
• Log P: 2.7564538
• Molar Refractivity: 96.4751 cm^3
• Polarizability: 38.138683 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -2.92
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5