2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 338650
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1sc1c2cccc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-23(9-10-25)11-17-13-24(14-18(17)15-26)12-16-5-4-7-20-19-6-2-3-8-21(19)27-22(16)20/h2-8,17-18,25-26H,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HNKWDAHASYECOU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(dibenzo[b,d]thien-4-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4190025
• LogD (pH = 7.4): -1.0394967
• Log P: 2.250394
• Molar Refractivity: 112.3382 cm^3
• Polarizability: 46.049496 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.37
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7