(3aR,5R,6S,7aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 626092
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(Cc2c(OCCCn3cncc3)cccc2)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)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C21H29N3O3/c25-19-10-17-13-24(14-18(17)11-20(19)26)12-16-4-1-2-5-21(16)27-9-3-7-23-8-6-22-15-23/h1-2,4-6,8,15,17-20,25-26H,3,7,9-14H2/t17-,18+,19+,20-
• InChIKey: HVFVSUFCFDDXLW-JVSBHGNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.786703
• LogD (pH = 7.4): -0.64176863
• Log P: 0.82339036
• Molar Refractivity: 104.7848 cm^3
• Polarizability: 40.737366 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -1.3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 7