{2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 377547
• Molecular Formular: C13H18N6O4S
• Molecular Mass: 354.38482
• Monoisotopic Mass: 354.11102409
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CNC(=O)N)C1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C13H18N6O4S/c14-12(21)17-6-11(20)18-4-5-19(13-15-2-1-3-16-13)10-8-24(22,23)7-9(10)18/h1-3,9-10H,4-8H2,(H3,14,17,21)/t9-,10+/m0/s1
• InChIKey: IRGFBPHYQMABPJ-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057195
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7501745
• LogD (pH = 7.4): -2.7483816
• Log P: -2.7483585
• Molar Refractivity: 83.8406 cm^3
• Polarizability: 32.7477 Å^3
• Polar Surface Area: 138.59 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: -1.58
• LOG S: -1.75
• Polar Surface Area: 138.59 Å^2
• Rotatable Bonds: 3