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

• ChemBase ID: 548492
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCCCOC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-24-10-6-2-3-9-17(21)20-11-15-14-7-4-5-8-16(14)25-13-19(15,12-20)18(22)23/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: TVOPGJJXFQHBFY-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0670924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13193862
• LogD (pH = 7.4): -1.5422081
• Log P: 1.5771288
• Molar Refractivity: 92.0402 cm^3
• Polarizability: 35.936832 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.67
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7