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

• ChemBase ID: 499425
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1n[nH]c(=O)cc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccc(=O)[nH]n1)cccc3
• InChI: InChI=1S/C19H21N3O4/c23-11-19-10-22(18(25)8-6-13-5-7-17(24)21-20-13)9-15(19)14-3-1-2-4-16(14)26-12-19/h1-5,7,15,23H,6,8-12H2,(H,21,24)/t15-,19-/m1/s1
• InChIKey: DEJOETYARFSXSZ-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3847181
• LogD (pH = 7.4): -0.38501745
• Log P: -0.38471392
• Molar Refractivity: 95.6749 cm^3
• Polarizability: 36.320595 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.38
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4