(4aR,7aS)-1-(2-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 573697
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4nc(on4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: Cc1onc(n1)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H21N7O3S/c1-10-18-13(20-25-10)7-21(2)15-17-4-3-14(19-15)22-6-5-16-11-8-26(23,24)9-12(11)22/h3-4,11-12,16H,5-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FKFUYYSPJLBPJS-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.1861942
• LogD (pH = 7.4): -0.08209122
• Log P: 0.13553856
• Molar Refractivity: 96.7167 cm^3
• Polarizability: 36.405296 Å^3
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.54
• LOG S: -1.81
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 4