1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 404799
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3nc(sc3)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1csc(n1)C)cccc3
• InChI: InChI=1S/C18H20N2O3S/c1-12-19-13(8-24-12)6-17(22)20-7-15-14-4-2-3-5-16(14)23-11-18(15,9-20)10-21/h2-5,8,15,21H,6-7,9-11H2,1H3/t15-,18-/m1/s1
• InChIKey: OVGKRGFRVWOXML-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: [(3aS*,9bS*)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86466557
• LogD (pH = 7.4): 0.8660058
• Log P: 0.8660229
• Molar Refractivity: 90.9869 cm^3
• Polarizability: 35.26684 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.07
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3