(2R,6R)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 709210
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)Cn1nc(cc1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-12-7-13(2)23(21-12)9-17(24)22-8-15-14-5-4-6-16(27-3)18(14)28-11-20(15,10-22)19(25)26/h4-7,15H,8-11H2,1-3H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: SWXYCZKBKRXAGV-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1223564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2116301
• LogD (pH = 7.4): -2.7025814
• Log P: 0.07628153
• Molar Refractivity: 111.5371 cm^3
• Polarizability: 38.521797 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -4.01
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4