[(2S,6S)-4-[2-(2-ethoxyphenoxy)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 556103
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCOc1c(OCC)cccc1)CO
• Canonical SMILES: CCOc1ccccc1OCCN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C22H27NO4/c1-2-25-20-9-5-6-10-21(20)26-12-11-23-13-18-17-7-3-4-8-19(17)27-16-22(18,14-23)15-24/h3-10,18,24H,2,11-16H2,1H3/t18-,22-/m1/s1
• InChIKey: LJVOHMSSSWHYPK-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[2-(2-ethoxyphenoxy)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[2-(2-ethoxyphenoxy)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[2-(2-ethoxyphenoxy)ethyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17002594
• LogD (pH = 7.4): 1.6040523
• Log P: 2.4802673
• Molar Refractivity: 104.4807 cm^3
• Polarizability: 40.977715 Å^3
• Polar Surface Area: 51.16 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: 3.51
• LOG S: -3.88
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7