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

• ChemBase ID: 506846
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)cccc3
• InChI: InChI=1S/C21H21N3O3/c1-13-6-7-17-15(8-13)19(23-22-17)20(26)24-9-16-14-4-2-3-5-18(14)27-12-21(16,10-24)11-25/h2-8,16,25H,9-12H2,1H3,(H,22,23)/t16-,21-/m1/s1
• InChIKey: VQKNIPZCDDNMGF-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(5-methyl-1H-indazole-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-(5-methyl-1H-indazole-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-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.388046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9404775
• LogD (pH = 7.4): 1.940048
• Log P: 1.9404832
• Molar Refractivity: 102.3427 cm^3
• Polarizability: 39.725887 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.19
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2