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

• ChemBase ID: 677567
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCc1ccccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-23-13-12-20-11-10-19(17-14-24(21,22)15-18(17)20)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: KAXPCEHPFZNXGO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(3-phenylpropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.033773463
• LogD (pH = 7.4): 1.1541533
• Log P: 1.2279074
• Molar Refractivity: 95.9925 cm^3
• Polarizability: 38.812008 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -1.62
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7