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

• ChemBase ID: 629121
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)N1CCCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N1CCCCC1)cccc3
• InChI: InChI=1S/C19H26N2O3/c22-13-19-12-20(11-18(23)21-8-4-1-5-9-21)10-16(19)15-6-2-3-7-17(15)24-14-19/h2-3,6-7,16,22H,1,4-5,8-14H2/t16-,19-/m1/s1
• InChIKey: NOJSHLFWLZCJPK-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2445449
• LogD (pH = 7.4): 0.32731384
• Log P: 0.60583985
• Molar Refractivity: 92.5589 cm^3
• Polarizability: 36.03711 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.36
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3