(1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol

• ChemBase ID: 591668
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)cccc3
• InChI: InChI=1S/C19H25NO4/c21-11-19-10-20(18(23)13-5-7-14(22)8-6-13)9-16(19)15-3-1-2-4-17(15)24-12-19/h1-4,13-14,16,21-22H,5-12H2/t13-,14+,16-,19-/m1/s1
• InChIKey: UGEYYYXWRPJKDH-QHHYFVSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59075654
• LogD (pH = 7.4): 0.59075886
• Log P: 0.5907589
• Molar Refractivity: 89.8596 cm^3
• Polarizability: 35.219406 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.77
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2