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

• ChemBase ID: 592167
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CC(Cn1c(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)nc2c1cccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-13(2)9-23-17-6-4-3-5-16(17)21-20(23)12-22-10-14-7-18(24)19(25)8-15(14)11-22/h3-6,13-15,18-19,24-25H,7-12H2,1-2H3/t14-,15+,18+,19-
• InChIKey: LAEBTQCXKKQSIF-DJDHSFSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14906982
• LogD (pH = 7.4): 1.492653
• Log P: 1.8415788
• Molar Refractivity: 98.3941 cm^3
• Polarizability: 39.81951 Å^3
• Polar Surface Area: 61.52 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: 2.54
• LOG S: -2.87
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4