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

• ChemBase ID: 778055
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)(CO)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCC1(C)CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H27N5O3S/c1-17(12-23)3-7-21(8-4-17)16-19-5-2-15(20-16)22-9-6-18-13-10-26(24,25)11-14(13)22/h2,5,13-14,18,23H,3-4,6-12H2,1H3/t13-,14+/m0/s1
• InChIKey: PUUFIJMBABEWGS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[4-(hydroxymethyl)-4-methylpiperidin-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)-4-methylpiperidin-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}-4-methylpiperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114179
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4456472
• LogD (pH = 7.4): -0.29292664
• Log P: -0.060309496
• Molar Refractivity: 100.477 cm^3
• Polarizability: 38.948013 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: 0.14
• LOG S: -1.09
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3