[(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 645744
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc2CCCc2nc1OC)cccc3
• InChI: InChI=1S/C22H24N2O4/c1-27-20-16(9-14-5-4-7-18(14)23-20)21(26)24-10-17-15-6-2-3-8-19(15)28-13-22(17,11-24)12-25/h2-3,6,8-9,17,25H,4-5,7,10-13H2,1H3/t17-,22-/m1/s1
• InChIKey: JUUDSAAYYXVFGX-VGOFRKELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8183331
• LogD (pH = 7.4): 1.8188583
• Log P: 1.8188651
• Molar Refractivity: 104.7356 cm^3
• Polarizability: 39.926884 Å^3
• Polar Surface Area: 71.89 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: 2.62
• LOG S: -4.21
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3