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

• ChemBase ID: 758147
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccc(cc1)OC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO5/c1-26-15-8-6-14(7-9-15)10-19(23)22-11-17-16-4-2-3-5-18(16)27-13-21(17,12-22)20(24)25/h2-9,17H,10-13H2,1H3,(H,24,25)/t17-,21-/m1/s1
• InChIKey: MDDQJNHYUCLSKB-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9248312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43133584
• LogD (pH = 7.4): -1.1874787
• Log P: 2.0131075
• Molar Refractivity: 98.1155 cm^3
• Polarizability: 38.129124 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.56
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4