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

• ChemBase ID: 568231
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CO)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C14H19N3O4S/c18-8-14(19)17-5-4-16(7-11-2-1-3-15-6-11)12-9-22(20,21)10-13(12)17/h1-3,6,12-13,18H,4-5,7-10H2/t12-,13+/m1/s1
• InChIKey: JMOIPTJZGCXYCU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630501
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3061912
• LogD (pH = 7.4): -2.266898
• Log P: -2.266373
• Molar Refractivity: 79.4095 cm^3
• Polarizability: 32.154026 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.71
• LOG S: -0.12
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3