(2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 703952
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1nc(nn1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-11-19-15(21(2)20-11)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-18(13,9-22)17(23)24/h4-6,13H,7-10H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: IQPXXBOCXIGCSV-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-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]-10-methoxy-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]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7886016
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.840604
• LogD (pH = 7.4): -2.044916
• Log P: -1.8393738
• Molar Refractivity: 105.7639 cm^3
• Polarizability: 36.098667 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -5.13
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4