N-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}acetamide

• ChemBase ID: 418907
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CNC(=O)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CNC(=O)C)cccc3
• InChI: InChI=1S/C16H20N2O4/c1-11(20)17-6-15(21)18-7-13-12-4-2-3-5-14(12)22-10-16(13,8-18)9-19/h2-5,13,19H,6-10H2,1H3,(H,17,20)/t13-,16-/m1/s1
• InChIKey: QHTXYFUITRZXED-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.901491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2413081
• LogD (pH = 7.4): -1.2413092
• Log P: -1.241308
• Molar Refractivity: 79.7914 cm^3
• Polarizability: 31.041386 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -2.95
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3