(4aS,7aR)-1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 401564
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(OCCN(C)C)cccc1)C
• Canonical SMILES: CN(CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)10-11-24-18-7-5-4-6-15(18)12-21-9-8-20(3)16-13-25(22,23)14-17(16)21/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SLYZHEQZKUROKR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: N,N-dimethyl-2-(2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3230383
• LogD (pH = 7.4): -0.985678
• Log P: 0.40262637
• Molar Refractivity: 100.0753 cm^3
• Polarizability: 40.396023 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.12
• LOG S: -0.97
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6