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

• ChemBase ID: 530812
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(C(=O)C)cc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(21)16-5-3-15(4-6-16)11-20-8-7-19(9-10-24-2)17-12-25(22,23)13-18(17)20/h3-6,17-18H,7-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YDFUIFICGUYFDO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086912
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.20834434
• LogD (pH = 7.4): 0.047850095
• Log P: 0.05232512
• Molar Refractivity: 97.0393 cm^3
• Polarizability: 38.949852 Å^3
• Polar Surface Area: 66.92 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: -0.46
• LOG S: -0.47
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6