(2R,6R)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase ID: 547996
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S(=O)(=O)(c1c(n(nc1)C)C)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)S(=O)(=O)c1cnn(c1C)C)cccc3
• InChI: InChI=1S/C17H19N3O5S/c1-11-15(7-18-19(11)2)26(23,24)20-8-13-12-5-3-4-6-14(12)25-10-17(13,9-20)16(21)22/h3-7,13H,8-10H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: DFFJFORFINSUIM-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-(1,5-dimethylpyrazol-4-ylsulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4146369
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5020131
• LogD (pH = 7.4): -2.8262448
• Log P: 0.5734253
• Molar Refractivity: 104.7335 cm^3
• Polarizability: 36.442593 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -3.5
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 2