(4aR,7aS)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 436317
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)CO)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O3S/c22-9-12-2-6-20(7-3-12)16-18-4-1-15(19-16)21-8-5-17-13-10-25(23,24)11-14(13)21/h1,4,12-14,17,22H,2-3,5-11H2/t13-,14+/m0/s1
• InChIKey: DKTYALOVLNACEH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (1-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}piperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.8237317
• LogD (pH = 7.4): -0.6709888
• Log P: -0.43831035
• Molar Refractivity: 96.0789 cm^3
• Polarizability: 37.116768 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -0.52
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3