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

• ChemBase ID: 506718
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1nn(c(c1Cl)C)C)cccc3
• InChI: InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(24)22-7-13-12-5-3-4-6-14(12)25-10-18(13,8-22)9-23/h3-6,13,23H,7-10H2,1-2H3/t13-,18-/m1/s1
• InChIKey: HBHJIHXUBYQFSW-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3354653
• LogD (pH = 7.4): 1.335466
• Log P: 1.335466
• Molar Refractivity: 106.1443 cm^3
• Polarizability: 35.960415 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.01
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2