[(2S,6S)-4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 697780
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c(CC)nn(c1Cl)C)cccc3
• InChI: InChI=1S/C19H24ClN3O2/c1-3-16-14(18(20)22(2)21-16)8-23-9-15-13-6-4-5-7-17(13)25-12-19(15,10-23)11-24/h4-7,15,24H,3,8-12H2,1-2H3/t15-,19-/m1/s1
• InChIKey: NYVBEKWJXAPRLK-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36541
• LogD (pH = 7.4): 1.3719382
• Log P: 1.9403754
• Molar Refractivity: 110.257 cm^3
• Polarizability: 38.184113 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: 2.62
• LOG S: -3.07
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4