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

• ChemBase ID: 410718
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc(no1)COC)CO
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C18H23N3O5/c1-23-8-16-19-17(26-20-16)7-21-6-14-13-4-3-12(24-2)5-15(13)25-11-18(14,9-21)10-22/h3-5,14,22H,6-11H2,1-2H3/t14-,18-/m1/s1
• InChIKey: RUBVMFHJHIQAEF-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-11-methoxy-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-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)-11-methoxy-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-7-methoxy-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978027
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.79376096
• LogD (pH = 7.4): 0.414018
• Log P: 0.5075828
• Molar Refractivity: 94.8134 cm^3
• Polarizability: 36.175053 Å^3
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.72
• LOG S: -1.44
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 6