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

• ChemBase ID: 785103
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCOCC)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CCOCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-10-5-17(21)20-9-8-19(11-14-3-6-18-7-4-14)15-12-25(22,23)13-16(15)20/h3-4,6-7,15-16H,2,5,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: MXMYFDNKTHPGKD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0990868
• LogD (pH = 7.4): -1.0303746
• Log P: -1.0294259
• Molar Refractivity: 93.6087 cm^3
• Polarizability: 37.716267 Å^3
• Polar Surface Area: 79.81 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: -0.37
• LOG S: -1.57
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6