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

• ChemBase ID: 489953
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: [C@@]12([C@H](CN(c3cc(C(=O)N)ccn3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nccc(c1)C(=O)N)cccc3
• InChI: InChI=1S/C18H19N3O3/c19-17(23)12-5-6-20-16(7-12)21-8-14-13-3-1-2-4-15(13)24-11-18(14,9-21)10-22/h1-7,14,22H,8-11H2,(H2,19,23)/t14-,18-/m1/s1
• InChIKey: ODVGXNJDFBSIQD-RDTXWAMCSA-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]pyridine-4-carboxamide
• 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]pyridine-4-carboxamide
• Synonyms: 2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69009346
• LogD (pH = 7.4): 0.75473225
• Log P: 0.7556265
• Molar Refractivity: 90.4502 cm^3
• Polarizability: 33.825443 Å^3
• Polar Surface Area: 88.68 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: 1.16
• LOG S: -2.56
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3