3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 743751
• Molecular Formular: C20H22N2O5S
• Molecular Mass: 402.46408
• Monoisotopic Mass: 402.12494281
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(ccc1C)S(=O)(=O)N)cccc3
• InChI: InChI=1S/C20H22N2O5S/c1-13-6-7-14(28(21,25)26)8-16(13)19(24)22-9-17-15-4-2-3-5-18(15)27-12-20(17,10-22)11-23/h2-8,17,23H,9-12H2,1H3,(H2,21,25,26)/t17-,20-/m1/s1
• InChIKey: RBHVSYATBQLMJW-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.8375938
• LogD (pH = 7.4): 0.8369765
• Log P: 0.83760184
• Molar Refractivity: 104.8575 cm^3
• Polarizability: 40.729942 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.188706
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.67
• LOG S: -2.71
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2