1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 742682
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1ccncc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccncc1)cccc3
• InChI: InChI=1S/C20H22N2O3/c23-13-20-12-22(19(24)6-5-15-7-9-21-10-8-15)11-17(20)16-3-1-2-4-18(16)25-14-20/h1-4,7-10,17,23H,5-6,11-14H2/t17-,20-/m1/s1
• InChIKey: DWVXMVJGUFZUIK-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8086455
• LogD (pH = 7.4): 0.9234703
• Log P: 0.9252113
• Molar Refractivity: 94.1539 cm^3
• Polarizability: 36.64163 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -1.84
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4