2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one

• ChemBase ID: 553762
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: [C@]12([C@@H](CN(C(=O)Cc3cc4c(OCO4)cc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO5/c24-13-22-9-16-3-1-2-4-18(16)26-11-17(22)10-23(12-22)21(25)8-15-5-6-19-20(7-15)28-14-27-19/h1-7,17,24H,8-14H2/t17-,22-/m0/s1
• InChIKey: QDGBMMFYNOPCPH-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethanone
• Synonyms: [(3aS*,10aS*)-2-(1,3-benzodioxol-5-ylacetyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6517663
• LogD (pH = 7.4): 1.6517664
• Log P: 1.6517664
• Molar Refractivity: 102.1329 cm^3
• Polarizability: 40.019592 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.46
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3