[(2S,6S)-4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 622414
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCc1n(ccn1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCc1nccn1C)cccc3
• InChI: InChI=1S/C18H23N3O2/c1-20-9-7-19-17(20)6-8-21-10-15-14-4-2-3-5-16(14)23-13-18(15,11-21)12-22/h2-5,7,9,15,22H,6,8,10-13H2,1H3/t15-,18-/m1/s1
• InChIKey: BQAZDKFMLYCWAB-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8500898
• LogD (pH = 7.4): -0.80121136
• Log P: 0.7769393
• Molar Refractivity: 89.2072 cm^3
• Polarizability: 34.437553 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -1.59
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4