(2R,6R)-11-methoxy-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 602778
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ncccn1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-24-12-3-4-13-14-8-21(9-16-19-5-2-6-20-16)10-18(14,17(22)23)11-25-15(13)7-12/h2-7,14H,8-11H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: SXKFTJQPZWOLEL-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-11-methoxy-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-7-methoxy-2-(pyrimidin-2-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6053092
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6684219
• LogD (pH = 7.4): -1.996618
• Log P: -1.6633656
• Molar Refractivity: 89.91 cm^3
• Polarizability: 34.83099 Å^3
• Polar Surface Area: 84.78 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: 1.74
• LOG S: -5.25
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4