(2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 698802
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O3/c1-11-18-15(20(2)19-11)8-21-7-13-12-5-3-4-6-14(12)24-10-17(13,9-21)16(22)23/h3-6,13H,7-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: LALNCYJZWLUMTI-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8951583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.652985
• LogD (pH = 7.4): -1.7800589
• Log P: -1.6534444
• Molar Refractivity: 99.3007 cm^3
• Polarizability: 33.55464 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -5.07
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3