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

• ChemBase ID: 678352
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OCC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H29NO3/c1-2-24-20-9-14-5-3-4-13(14)6-17(20)12-21-10-15-7-18(22)19(23)8-16(15)11-21/h6,9,15-16,18-19,22-23H,2-5,7-8,10-12H2,1H3/t15-,16+,18+,19-
• InChIKey: GZTQKNCVKWWIKH-XHVUQVIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86874086
• LogD (pH = 7.4): 0.8052502
• Log P: 2.2209973
• Molar Refractivity: 95.6087 cm^3
• Polarizability: 37.203724 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: 2.22
• LOG S: -2.5
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4