[(2S,6S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 494345
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(on1)C1CCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)C1CCCC1)cccc3
• InChI: InChI=1S/C20H25N3O3/c24-12-20-11-23(9-16(20)15-7-3-4-8-17(15)25-13-20)10-18-21-19(26-22-18)14-5-1-2-6-14/h3-4,7-8,14,16,24H,1-2,5-6,9-13H2/t16-,20-/m1/s1
• InChIKey: BXIGHHQNARHYBR-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.63706
• LogD (pH = 7.4): 2.4566875
• Log P: 2.4889123
• Molar Refractivity: 98.498 cm^3
• Polarizability: 37.621986 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -2.99
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4