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

• ChemBase ID: 701256
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(n(ccn1)CCC)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H25N3O2/c1-2-4-18-5-3-16-15(18)10-17-8-11-6-13(19)14(20)7-12(11)9-17/h3,5,11-14,19-20H,2,4,6-10H2,1H3/t11-,12+,13+,14-
• InChIKey: RHHRUNWZDBYJSA-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(1-propylimidazol-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(1-propyl-1H-imidazol-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): -2.11915
• LogD (pH = 7.4): -0.39360112
• Log P: 0.07187784
• Molar Refractivity: 77.9668 cm^3
• Polarizability: 30.471718 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: 0.07
• LOG S: -0.29
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4