3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 763309
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1scc(C#CCO)c1)CO
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C21H23NO4S/c1-25-16-4-5-18-19-10-22(9-17-7-15(11-27-17)3-2-6-23)12-21(19,13-24)14-26-20(18)8-16/h4-5,7-8,11,19,23-24H,6,9-10,12-14H2,1H3/t19-,21-/m1/s1
• InChIKey: YTZKTNRQQONPOH-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1197935
• LogD (pH = 7.4): 0.61464244
• Log P: 1.8232584
• Molar Refractivity: 103.1302 cm^3
• Polarizability: 40.31856 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -2.85
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6