(4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 498741
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 370.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(OC)ccc1)OC)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H26N2O5S/c1-23-16-5-3-4-13(17(16)24-2)10-19-7-6-18(8-9-20)14-11-25(21,22)12-15(14)19/h3-5,14-15,20H,6-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BSMWATJALQFABX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(2,3-dimethoxybenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9791132
• LogD (pH = 7.4): -0.47606802
• Log P: -0.46379143
• Molar Refractivity: 94.8117 cm^3
• Polarizability: 38.364075 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.18
• LOG S: -0.74
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6