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

• ChemBase ID: 845517
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(Oc3cc(ccc3)C)(C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(Oc1cccc(c1)C)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-13-6-5-7-14(10-13)24-18(2,3)17(21)20-9-8-19(4)15-11-25(22,23)12-16(15)20/h5-7,10,15-16H,8-9,11-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: DIMNGZSPVLCBOT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0032424
• LogD (pH = 7.4): 1.0749344
• Log P: 1.0759294
• Molar Refractivity: 95.4621 cm^3
• Polarizability: 38.501415 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3