(4aS,7aR)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 356686
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)OCC)CO)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C19H30N2O4S/c1-3-7-20-8-9-21(18-14-26(23,24)13-17(18)20)11-15-5-6-19(25-4-2)16(10-15)12-22/h5-6,10,17-18,22H,3-4,7-9,11-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NZNQTQYNDYDPJS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-ethoxyphenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -1.55

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.6735735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27101156
• LogD (pH = 7.4): 0.79003274
• Log P: 0.8527704
• Molar Refractivity: 102.8933 cm^3
• Polarizability: 41.331295 Å^3
• Polar Surface Area: 70.08 Å^2