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

• ChemBase ID: 470688
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cn(nc1)CC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cnn(c1)CC)ccc(c3)OC
• InChI: InChI=1S/C19H25N3O3/c1-3-22-9-14(7-20-22)8-21-10-17-16-5-4-15(24-2)6-18(16)25-13-19(17,11-21)12-23/h4-7,9,17,23H,3,8,10-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: SBJIGASBEZGFPL-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5795242
• LogD (pH = 7.4): 0.19291526
• Log P: 0.9885508
• Molar Refractivity: 107.4445 cm^3
• Polarizability: 37.02897 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -1.6
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5