(4aS,7aR)-1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 502205
• Molecular Formular: C19H32N4O2S
• Molecular Mass: 380.54798
• Monoisotopic Mass: 380.22459728
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(CN(C)C)(C)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: CN(CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)(C)C)C
• InChI: InChI=1S/C19H32N4O2S/c1-19(2,14-21(3)4)15-23-9-8-22(11-16-6-5-7-20-10-16)17-12-26(24,25)13-18(17)23/h5-7,10,17-18H,8-9,11-15H2,1-4H3/t17-,18+/m1/s1
• InChIKey: NOYVANOEBDSIHR-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N,2,2-tetramethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6643353
• LogD (pH = 7.4): -0.603966
• Log P: 0.3742601
• Molar Refractivity: 105.0799 cm^3
• Polarizability: 42.50284 Å^3
• Polar Surface Area: 56.75 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: -0.08
• LOG S: 0.4
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6