(3aR,5R,6S,7aS)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 704815
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C[C@@H]2[C@@H](C[C@H]([C@H](C2)O)O)C1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H25NO3/c1-22-18-7-3-2-5-13(18)6-4-8-19-11-14-9-16(20)17(21)10-15(14)12-19/h2-7,14-17,20-21H,8-12H2,1H3/b6-4+/t14-,15+,16+,17-
• InChIKey: HWLSAJWOXGTBSE-AAGKDMKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4729034
• LogD (pH = 7.4): 0.26261017
• Log P: 1.4664195
• Molar Refractivity: 88.2975 cm^3
• Polarizability: 34.243362 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -1.57
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4